comparison mol2fps.xml @ 42:0a1c281e9224 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 7fb96a3844b4771084f18de2346ed6d5e241d839"

41:07e1a9d090e4

<tool id="ctb_chemfp_mol2fps" name="Molecule to fingerprint" version="1.5">
    <description>conversion to several different fingerprint formats</description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" merge_outputs="outfile"></parallelism-->
    <requirements>
        <requirement type="package" version="1.5">chemfp</requirement>
        <requirement type="package" version="2018.09.3">rdkit</requirement>
        <requirement type="package" version="2.4.1">openbabel</requirement>
    </requirements>
    <command>
<![CDATA[

        #if $fp_opts.fp_opts_selector in ['--FP2', '--FP3', '--FP4', '--MACCS']:
            ## Open Babel fingerprints

42:0a1c281e9224

<tool id="ctb_chemfp_mol2fps" name="Molecule to fingerprint" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@">
    <description>conversion to several different fingerprint formats</description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" merge_outputs="outfile"></parallelism-->
    <requirements>
        <requirement type="package" version="@TOOL_VERSION@">chemfp</requirement>
    </requirements>
    <macros>
        <token name="@TOOL_VERSION@">1.6.1</token>
        <token name="@VERSION_SUFFIX@">0</token>
    </macros>
    <command>
<![CDATA[

        #if $fp_opts.fp_opts_selector in ['--FP2', '--FP3', '--FP4', '--MACCS']:
            ## Open Babel fingerprints