openbabel_compound_convert: ob_convert.xml annotate

annotate ob_convert.xml @ 9:29adfd91602e draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"

author	bgruening
date	Thu, 22 Aug 2019 10:20:46 -0400
parents	76254bc453a5
children	db1d1e4658ea

rev	line source
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	1 <tool id="openbabel_compound_convert" name="Compound conversion" version="@VERSION@.0">
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	2 <description>- interconvert between various chemistry and molecular modeling data files</description>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	3 <!--<parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	4 We can't use that currently, because a few output-datatypes, like the fastsearch index do not support merging. We need to patch galaxy to not abort in such a case
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	5 and run the job in non-multi mode.
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	6 -->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	7 <macros>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	8 <import>macros.xml</import>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	9 </macros>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	10 <expand macro="requirements"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	11 <command detect_errors="aggressive">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	12 <![CDATA[
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	13
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	14 #set $format = $oformat.oformat_opts_selector
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	15
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	16 #if $format == 'fs':
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	17 ## For the fastsearch index we need to copy the original molecule files to the composite datatype of obfs.
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	18 ## Because openbabel likes file extensions, we give the molecule file a proper file extension.
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	19 mkdir $outfile.files_path;
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	20 cp '${infile}' ${os.path.join($outfile.files_path, 'molecule.%s' % $infile.ext )};
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	21 #end if
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	22
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	23 #if $split == 'true':
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	24 mkdir output &&
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	25 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	26
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	27 obabel -i '${infile.ext}'
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	28
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	29 #if $format == 'fs':
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	30 ## the fs filetype need his own symlink path, all others can take the original ones
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	31 ${os.path.join($outfile.files_path, 'molecule.%s' % $infile.ext )}
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	32 -o '$format' -e
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	33 -O ${os.path.join($outfile.files_path,'molecule.fs')}
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	34 #if int($oformat.fs_fold) > 0:
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	35 -xN$oformat.fs_fold
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	36 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	37 ${oformat.fs_fptype}
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	38 #else:
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	39 '${infile}'
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	40 -o '${format}'
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	41 #if $split == 'true':
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	42 -O 'output/molecule.$format'
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	43 -m
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	44 #else:
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	45 -O '${outfile}'
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	46 #end if
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	47 -e
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	48 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	49
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	50 #if $format == 'cml':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	51 $oformat.cml_array
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	52 $oformat.cml_cml1
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	53 $oformat.cml_aromatic
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	54 $oformat.cml_hydrogen
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	55 $oformat.cml_metadata
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	56 $oformat.cml_omit
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	57 $oformat.cml_continuous
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	58 $oformat.cml_properties
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	59 $oformat.gen2d
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	60 $oformat.gen3d
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	61 #elif $format == 'inchi':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	62 ## Ignore less import warnings
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	63 -w
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	64 #if $oformat.inchi_truncate:
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	65 #set $truncate = ''.join( str( $oformat.inchi_truncate ).split( ',' ) )
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	66 -xT ${truncate}
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	67 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	68
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	69 #if $oformat.inchi_additional:
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	70 #set $additional = ' '.join( str( $oformat.inchi_additional ).split( ',' ) )
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	71 -xX '${additional}'
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	72 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	73
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	74 $oformat.inchi_key
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	75 $oformat.inchi_name
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	76 $oformat.inchi_unique
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	77 $oformat.inchi_unique_sort
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	78 #elif $format == 'can':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	79 $oformat.can_exp_h
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	80 $oformat.can_iso_chi
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	81 $oformat.can_rad
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	82 $oformat.can_atomclass_out
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	83 #elif $format == 'smi':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	84 $oformat.smi_exp_h
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	85 $oformat.smi_iso_chi
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	86 $oformat.smi_rad
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	87 $oformat.smi_atomclass_out
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	88 $oformat.smi_can
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	89 $oformat.smi_coordinates
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	90 #elif $format == 'sdf':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	91 $oformat.sdf_exp_h
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	92 $oformat.sdf_no_prop
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	93 $oformat.sdf_wedge_bonds
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	94 $oformat.sdf_alias_out
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	95 $oformat.gen2d
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	96 $oformat.gen3d
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	97 #elif $format == 'fpt':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	98 $oformat.fpt_fptype
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	99 #if int($oformat.fpt_fold) > 0:
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	100 $oformat.fpt_fold
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	101 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	102 $oformat.fpt_hex_multiple
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	103 $oformat.fpt_hex
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	104 $oformat.fpt_set
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	105 $oformat.fpt_unset
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	106 #elif $format == 'mol2':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	107 $oformat.mol2_ignore_res
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	108 $oformat.gen2d
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	109 $oformat.gen3d
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	110 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	111
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	112 ## Uniqueness according to stripped InChI's or canonical SMILES
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	113 #if str($unique.unique_opts_selector):
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	114 #if $unique.unique_opts_selector == 'inchi':
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	115 #if $unique.truncate:
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	116 #set $truncate = ''.join( str( $unique.truncate ).split( ',' ) )
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	117 --unique $truncate
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	118 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	119 #else
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	120 --unique $unique.unique_opts_selector
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	121 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	122 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	123
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	124 #if str($appendtotitle).strip():
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	125 --addtotitle '${appendtotitle}'
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	126 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	127
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	128 $remove_h
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	129 $dative_bonds
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	130
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	131 #if float($ph) >= 0:
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	132 -p $ph
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	133 #end if
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	134
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	135 ]]>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	136 </command>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	137 <inputs>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	138 <expand macro="infile_all_types"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	139 <conditional name="oformat">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	140 <param name="oformat_opts_selector" type="select" label="Output format">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	141 <option value="acr">Carine ASCI Crystal</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	142 <option value="alc">Alchemy format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	143 <option value="bgf">MSI BGF format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	144 <option value="box">Dock 3.5 Box format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	145 <option value="bs">Ball and Stick format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	146 <option value="c3d1">Chem3D Cartesian 1 format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	147 <option value="c3d2">Chem3D Cartesian 2 format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	148 <option value="caccrt">Cacao Cartesian format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	149 <option value="cache">CAChe MolStruct format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	150 <option value="cacint">Cacao Internal format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	151 <option value="can" selected="True">Canonical SMILES format (can)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	152 <option value="cdxml">ChemDraw CDXML format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	153 <option value="cht">Chemtool format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	154 <option value="cif">Crystallographic Information File</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	155 <option value="cml">Chemical Markup Language (CML)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	156 <option value="cmlr">CML Reaction format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	157 <option value="com">Gaussian 98/03 Cartesian Input</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	158 <option value="copy">Copies raw text</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	159 <option value="crk2d">Chemical Resource Kit 2D diagram format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	160 <option value="crk3d">Chemical Resource Kit 3D format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	161 <option value="csr">Accelrys/MSI Quanta CSR format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	162 <option value="cssr">CSD CSSR format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	163 <option value="ct">ChemDraw Connection Table format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	164 <option value="dmol">DMol3 coordinates format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	165 <!--<option value="ent">Protein Data Bank format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	166 <option value="fa">FASTA format</option>-->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	167 <option value="fasta">FASTA format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	168 <option value="feat">Feature format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	169 <option value="fh">Fenske-Hall Z-Matrix format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	170 <option value="fix">SMILES FIX format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	171 <option value="fpt">Fingerprint format (fpt)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	172 <option value="fract">Free Form Fractional format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	173 <option value="fs">Open Babel FastSearching database (fs)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	174 <!--<option value="fsa">FASTA format</option>-->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	175 <option value="gamin">GAMESS Input</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	176 <option value="gau">Gaussian 98/03 Cartesian Input</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	177 <!--<option value="gjc">Gaussian 98/03 Cartesian Input</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	178 <option value="gjf">Gaussian 98/03 Cartesian Input</option>-->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	179 <option value="gpr">Ghemical format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	180 <option value="gr96">GROMOS96 format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	181 <option value="hin">HyperChem HIN format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	182 <option value="inchi">IUPAC InChI</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	183 <option value="inp">GAMESS Input</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	184 <option value="jin">Jaguar input format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	185 <!--<option value="mdl">MDL MOL format (mol)</option>-->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	186 <option value="mmd">MacroModel format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	187 <option value="mmod">MacroModel format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	188 <!--<option value="mol">MDL MOL format (mol)</option> use SDF-->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	189 <option value="mol2">Sybyl Mol2 format (mol2)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	190 <option value="molreport">Open Babel molecule report</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	191 <option value="mop">MOPAC Cartesian format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	192 <option value="mopcrt">MOPAC Cartesian format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	193 <option value="mopin">MOPAC Internal</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	194 <option value="mpc">MOPAC Cartesian format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	195 <option value="mpd">Sybyl descriptor format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	196 <option value="mpqcin">MPQC simplified input format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	197 <option value="nw">NWChem input format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	198 <option value="pcm">PCModel format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	199 <option value="pdb">Protein Data Bank format (pdb)</option>
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	200 <option value="pdbqt">PDBQT input format</option>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	201 <option value="pov">POV-Ray input format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	202 <option value="pqs">Parallel Quantum Solutions format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	203 <option value="qcin">Q-Chem input format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	204 <option value="report">Open Babel report format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	205 <option value="rxn">MDL RXN format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	206 <!--<option value="sd">MDL MOL format</option>-->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	207 <option value="sdf">MDL MOL format (sdf, mol)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	208 <option value="smi">SMILES format (smi)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	209 <!--<option value="sy2">Sybyl Mol2 format</option>-->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	210 <option value="tdd">Thermo format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	211 <option value="test">Test format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	212 <option value="therm">Thermo format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	213 <option value="tmol">TurboMole Coordinate format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	214 <option value="txyz">Tinker MM2 format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	215 <option value="unixyz">UniChem XYZ format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	216 <option value="vmol">ViewMol format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	217 <option value="xed">XED format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	218 <option value="xyz">XYZ cartesian coordinates format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	219 <option value="yob">YASARA.org YOB format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	220 <option value="zin">ZINDO input format</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	221 </param>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	222 <when value="acr" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	223 <when value="alc" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	224 <when value="bgf" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	225 <when value="box" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	226 <when value="bs" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	227 <when value="c3d1" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	228 <when value="c3d2" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	229 <when value="caccrt" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	230 <when value="cache" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	231 <when value="cacint" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	232 <when value="can">
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	233 <param name="can_exp_h" type="boolean" label="Explicitly include hydrogens in output (-xh)" truevalue="-xh" falsevalue="" checked="false" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	234 <param name="can_iso_chi" type="boolean" label="Do not include isotopic or chiral markings (-xi)" truevalue="-xi" falsevalue="" checked="false" />
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	235 <param name="can_rad" type="boolean" label="Show radicals in lower case (e.g. ethyl as Cc) (-xr)" truevalue="-xr" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	236 <param name="can_atomclass_out" type="boolean" label="Output atomclass (e.g. [C:2]) (-xa)" truevalue="-xa" falsevalue="" checked="false" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	237 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	238 <when value="cdxml" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	239 <when value="cht" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	240 <when value="cif" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	241 <when value="cml">
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	242 <param name="cml_cml1" type="boolean" label="Convert to CML 1 (rather than CML 2) (-x1)" truevalue="-x1" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	243 <param name="cml_array" type="boolean" label="Write array format for atoms and bonds (-xa)" truevalue="-xa" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	244 <param name="cml_aromatic" type="boolean" label="Write aromatic bonds as such, not Kekule form (-xA)" truevalue="-xA" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	245 <param name="cml_hydrogen" type="boolean" label="Use hydrogen count for all hydrogens (-xh)" truevalue="-xh" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	246 <param name="cml_metadata" type="boolean" label="Write metadata (-xm)" truevalue="-xm" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	247 <param name="cml_omit" type="boolean" label="Omit XML and namespace declarations (-xx)" truevalue="-xx" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	248 <param name="cml_continuous" type="boolean" label="Continuous output: no formatting (-xc)" truevalue="-xc" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	249 <param name="cml_properties" type="boolean" label="Write properties (-xp)" truevalue="-xp" falsevalue="" checked="false" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	250 <expand macro="2D_3D_opts" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	251 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	252 <when value="cmlr" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	253 <when value="com" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	254 <when value="copy" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	255 <when value="crk2d" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	256 <when value="crk3d" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	257 <when value="csr" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	258 <when value="cssr" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	259 <when value="ct" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	260 <when value="dmol" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	261 <when value="fasta" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	262 <when value="feat" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	263 <when value="fh" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	264 <when value="fix" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	265 <when value="fpt">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	266 <param name="fpt_fptype" type="select" label="Fingerprint type">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	267 <option value="-xfFP2" selected="True">FP2</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	268 <option value="-xfFP3">FP3</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	269 <option value="-xfFP4">FP4</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	270 <option value="-xfMACCS">MACCS</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	271 </param>
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	272 <param name="fpt_fold" type="integer" value="0" label="Fold fingerprint to the number of specified bits (32, 64, 128, etc.)" help="Use zero for default">
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	273 <validator type="in_range" min="0" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	274 </param>
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	275 <param name="fpt_hex_multiple" type="boolean" label="Hex output when multiple molecules (-xh)" truevalue="-xh" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	276 <param name="fpt_hex" type="boolean" label="Hex output only (-xo)" truevalue="-xo" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	277 <param name="fpt_set" type="boolean" label="Describe each set bit (-xs)" truevalue="-xs" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	278 <param name="fpt_unset" type="boolean" label="Describe each unset bit (-xu)" truevalue="-xu" falsevalue="" checked="false" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	279 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	280 <when value="fract" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	281 <when value="fs">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	282 <param name="fs_fptype" type="select" label="Fingerprint type">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	283 <option value="-xfFP2" selected="True">FP2</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	284 <option value="-xfFP3">FP3</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	285 <option value="-xfFP4">FP4</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	286 <option value="-xfMACCS">MACCS</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	287 </param>
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	288 <param name="fs_fold" type="integer" value="0" label="Fold fingerprint to the number of specified bits (32, 64, 128, etc.)" help="Use zero for default">
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	289 <validator type="in_range" min="0" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	290 </param>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	291 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	292 <when value="gamin" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	293 <when value="gau" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	294 <when value="gpr" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	295 <when value="gr96" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	296 <when value="hin" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	297 <when value="inchi">
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	298 <param name="inchi_key" type="boolean" label="Output InChIKey only (-xK)" truevalue="-xK" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	299 <param name="inchi_name" type="boolean" label="Add molecule name after InChI (-xt)" truevalue="-xt" falsevalue="" checked="true" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	300 <param name="inchi_unique" type="boolean" label="Output only unique molecules (-xu)" truevalue="-xu" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	301 <param name="inchi_unique_sort" type="boolean" label="Output only unique molecules and sort them (-xU)" truevalue="-xU" falsevalue="" checked="false" />
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	302 <param name="inchi_truncate" type="select" multiple="True" display="checkboxes" label="Truncate InChI according to various parameters">
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	303 <option value="/formula">formula only</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	304 <option value="/connect">formula and connectivity only</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	305 <option value="/nostereo">ignore E/Z and sp3 stereochemistry</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	306 <option value="/sp3">ignore sp3 stereochemistry</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	307 <option value="/noEZ">ignore E/Z steroeochemistry</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	308 <option value="/nochg">ignore charge and protonation</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	309 <option value="/noiso">ignore isotopes</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	310 </param>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	311
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	312 <param name="inchi_additional" type="select" multiple="True" display="checkboxes" label="Additional InChI options" help="For more information please see the InChI documentation (http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html).">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	313 <option value="NEWPSOFF">Narrow End of Wedge Points to Stereo is OFF (NEWPSOFF - stdInChI)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	314 <option value="DoNotAddH">Skip the addition of hydrogen atoms (DoNotAddH - stdInChI)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	315 <option value="SNon">Exclude stereo (SNon - stdInChI)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	316 <option value="SRel">Relative stereo (SRel)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	317 <option value="SRac">Racemic stereo (SRac)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	318 <option value="SUCF">Use Chiral Flag (SUCF)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	319 <option value="ChiralFlagON">Set Chiral Flag (ChrialFlagON)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	320 <option value="ChiralFlagOFF">Set Not-Chiral Flag (ChrialFlagOFF)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	321 <option value="SUU">Include omitted unknown/undefined stereo (SUU)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	322 <option value="SLUUD">Stereo labels for "unknown" and "undefined" are different, 'u' and '?', respectively (SLUUD) </option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	323 <option value="FixedH">Mobile H Perception Off (FixedH)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	324 <option value="RecMet">Include reconnected bond to metal results (RecMet)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	325 <option value="KET">Keto-enol tautomerism (KET)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	326 <option value="15T">1,5-tautomerism (15T)</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	327 </param>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	328 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	329 <when value="inp" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	330 <when value="jin" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	331 <when value="mmd" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	332 <when value="mmod" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	333 <when value="mol2">
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	334 <param name="mol2_ignore_res" type="boolean" label="Output ignores residue information for ligands?" help="(-xl)"
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	335 truevalue="-xl" falsevalue="" checked="false" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	336 <expand macro="2D_3D_opts" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	337 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	338 <when value="molreport" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	339 <when value="mop" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	340 <when value="mopcrt" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	341 <when value="mopin" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	342 <when value="mpc" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	343 <when value="mpd" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	344 <when value="mpqcin" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	345 <when value="nw" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	346 <when value="pcm" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	347 <when value="pdb" />
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	348 <when value="pdbqt" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	349 <when value="pov" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	350 <when value="pqs" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	351 <when value="qcin" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	352 <when value="report" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	353 <when value="rxn" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	354 <when value="sdf">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	355 <param name="sdf_exp_h" type="boolean" truevalue="-x3" falsevalue="" checked="false"
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	356 label="Output V3000 not V2000 (used for >999 atoms/bonds)" help="(-x3)" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	357 <param name="sdf_no_prop" type="boolean" truevalue="-xm" falsevalue="" checked="false"
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	358 label="Do not write properties" help="(-xm)" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	359 <param name="sdf_wedge_bonds" type="boolean" truevalue="-xw" falsevalue="" checked="false"
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	360 label="Use wedge and hash bonds from input (2D structures only)" help="(-xw)"/>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	361 <param name="sdf_alias_out" type="boolean" truevalue="-xA" falsevalue="" checked="false"
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	362 label="Output in alias form, e.g. Ph for phenyl" help="(-xA)" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	363 <expand macro="2D_3D_opts" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	364 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	365 <when value="smi">
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	366 <param name="smi_exp_h" type="boolean" label="Explicitly include hydrogens in output" help="(-xh)"
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	367 truevalue="-xh" falsevalue="" checked="false" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	368 <param name="smi_iso_chi" type="boolean" label="Do not include isotopic or chiral markings" help="(-xi)"
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	369 truevalue="-xi" falsevalue="" checked="false" />
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	370 <param name="smi_rad" type="boolean" label="Show radicals in lower case (e.g. ethyl as Cc)" help="(-xr)" truevalue="-xr"
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	371 falsevalue="" checked="false" />
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	372 <param name="smi_atomclass_out" type="boolean" label="Output atomclass (e.g. [C:2])" help="(-xa)"
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	373 truevalue="-xa" falsevalue="" checked="false" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	374 <param name="smi_can" type="boolean" label="Output in canonical form" help="(-xc)"
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	375 truevalue="-xc" falsevalue="" checked="false" />
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	376 <param name="smi_coordinates" type="boolean" label="Append X/Y coordinates in canonical-SMILES order" help="(-xx)"
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	377 truevalue="-xx" falsevalue="" checked="false" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	378 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	379 <when value="tdd" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	380 <when value="test" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	381 <when value="therm" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	382 <when value="tmol" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	383 <when value="txyz" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	384 <when value="unixyz" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	385 <when value="vmol" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	386 <when value="xed" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	387 <when value="xyz" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	388 <when value="yob" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	389 <when value="zin" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	390 </conditional>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	391
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	392 <!-- Options for all formats.-->
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	393 <param name="split" type="boolean" value="false" label="Split multi-molecule files into a collection"/>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	394 <param name="remove_h" type="boolean" truevalue="-d" falsevalue=""
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	395 label="Delete hydrogen atoms, make all hydrogens implicit" help="(-d)" />
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	396 <param name="ph" type="float" value="-1" label="Add hydrogens appropriate for pH" help="-1 means deactivated (-p)"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	397 <param name="dative_bonds" type="boolean" truevalue="-b" falsevalue=""
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	398 label="Convert dative bonds" help="e.g. [N+]([O-])=O to N(=O)=O (-b)" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	399 <param name="appendtotitle" type="text" value="" label="Append the specified text after each molecule title"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	400
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	401 <!-- Uniqueness -->
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	402 <conditional name="unique">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	403 <param name="unique_opts_selector" type="select" label="Uniqueness according to">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	404 <option value="" selected="True">No unique filter</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	405 <option value="inchi">InChI</option>
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	406 <option value="cansmi">Canonical SMILES with stereochemical information</option>
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	407 <option value="cansmiNS">Canonical SMILES without stereochemical information</option>
76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	408 <option value="title">Title</option>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	409 </param>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	410 <when value="" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	411 <when value="cansmi" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	412 <when value="cansmiNS" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	413 <when value="title" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	414 <when value="inchi">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	415 <param name="truncate" type="select" multiple="True" display="checkboxes" label="Uniqueness defined as truncated InChI">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	416 <option value="/formula">formula only</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	417 <option value="/connect">formula and connectivity only</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	418 <option value="/nostereo">ignore E/Z and sp3 stereochemistry</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	419 <option value="/sp3">ignore sp3 stereochemistry</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	420 <option value="/noEZ">ignore E/Z steroeochemistry</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	421 <option value="/nochg">ignore charge and protonation</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	422 <option value="/noiso">ignore isotopes</option>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	423 </param>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	424 </when>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	425 </conditional>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	426 </inputs>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	427
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	428 <outputs>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	429 <data name="outfile" format="text" label="Convert to ${oformat.oformat_opts_selector} from ${on_string}">
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	430 <filter>split == False</filter>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	431 <change_format>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	432 <when input="oformat.oformat_opts_selector" value="sdf" format="sdf"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	433 <when input="oformat.oformat_opts_selector" value="can" format="smi"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	434 <when input="oformat.oformat_opts_selector" value="smi" format="smi"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	435 <when input="oformat.oformat_opts_selector" value="mol2" format="mol2"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	436 <when input="oformat.oformat_opts_selector" value="inchi" format="inchi"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	437 <when input="oformat.oformat_opts_selector" value="cml" format="cml"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	438 <when input="oformat.oformat_opts_selector" value="mol" format="mol"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	439 <when input="oformat.oformat_opts_selector" value="pdb" format="pdb"/>
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	440 <when input="oformat.oformat_opts_selector" value="pdbqt" format="pdbqt"/>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	441 <when input="oformat.oformat_opts_selector" value="fs" format="obfs"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	442 </change_format>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	443 </data>
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	444
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	445 <collection name="file_outputs" type="list" label="Prepared ligands" >
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	446 <filter>split == True</filter>
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	447 <discover_datasets pattern="__name_and_ext__" directory="output" visible="false" />
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	448 </collection>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	449 </outputs>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	450 <tests>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	451 <test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	452 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	453 <param name="oformat_opts_selector" value="cml" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	454 <output name="outfile" ftype="cml" file="ob_convert_on_CID2244.cml" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	455 </test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	456 <test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	457 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	458 <param name="oformat_opts_selector" value="fs" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	459 <output name="outfile" compare="contains" file="ob_convert_on_CID2244_obfs.txt" ftype="obfs">
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	460 <extra_files type="file" value="molecule.sdf" name="molecule.sdf" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	461 <extra_files type="file" value="molecule.fs" name="molecule.fs" compare="sim_size" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	462 </output>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	463 </test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	464 <test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	465 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	466 <param name="oformat_opts_selector" value="inchi" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	467 <output name="outfile" ftype="inchi" file="ob_convert_on_CID2244.inchi" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	468 </test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	469 <test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	470 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	471 <param name="oformat_opts_selector" value="pdb" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	472 <output name="outfile" ftype="pdb" file="ob_convert_on_CID2244.pdb" lines_diff="4" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	473 </test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	474 <test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	475 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	476 <param name="oformat_opts_selector" value="can" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	477 <output name="outfile" ftype="smi" file="ob_convert_on_CID2244.smi" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	478 </test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	479 <test>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	480 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	481 <param name="oformat_opts_selector" value="sdf" />
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	482 <output name="outfile" ftype="sdf" file="ob_convert_on_CID2244.sdf" lines_diff="2"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	483 </test>
9 29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	484 <test>
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	485 <param name="infile" ftype="smi" value="2_mol.smi"/>
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	486 <param name="oformat_opts_selector" value="pdbqt"/>
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	487 <param name="split" value="true"/>
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	488 <output_collection name="file_outputs" type="list" count="2">
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	489 <element name="molecule1" file="split1.pdbqt" />
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	490 <element name="molecule2" file="split2.pdbqt" />
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	491 </output_collection>
29adfd91602e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784" bgruening parents: 7 diff changeset	492 </test>
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	493 </tests>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	494 <help>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	495 <![CDATA[
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	496
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	497 .. class:: infomark
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	498
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	499 What this tool does
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	500
7 76254bc453a5 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e bgruening parents: 0 diff changeset	501 The compound converter combines several Open Babel command prompt converters into a single easy-to-use tool. It interconverts various chemistry and molecular modeling data files. The output format can be specified as well as several parameters. Some parameters are available for all tools (e.g. protonation state and pH) while others are specific for a given output format (e.g. exclude isotopes for conversion to canSMI).
0 3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	502
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	503 -----
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	504
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	505 .. class:: infomark
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	506
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	507 Output
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	508
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	509 Can be specified manually.
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	510
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	511
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	512 ]]>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	513 </help>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	514 <expand macro="citations"/>
3d836f9f9754 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502 bgruening parents: diff changeset	515 </tool>

Mercurial > repos > bgruening > openbabel_compound_convert

annotate ob_convert.xml @ 9:29adfd91602e draft