# HG changeset patch # User bgruening # Date 1366984907 14400 # Node ID 0e5307e9a072cbb1d8be989ffffe8869e03cfc35 # Parent 438bc12d591b5992c3182796f47d2d8b8e6858bc Uploaded diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/ob2fps.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/ob2fps.xml Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,239 @@ + + with different fingerprint types + + + chemfp + rdkit + + + #if $fptype in ['--FP2', '--FP3', '--FP4', '--MACCS']: + ## Open Babel fingerprints + ob2fps $fptype --in "${infile.ext}" "${infile}" -o "${outfile}" --errors report 2>&1 + #else: + ## RDKit fingerprints + rdkit2fps --in "${infile.ext}" "${infile}" -o "${outfile}" + #if $fp_opts.fp_opts_selector=="--RDK": + --RDK + --fpSize $fp_opts.fpSize + --minPath $fp_opts.minPath + --maxPath $fp_opts.maxPath + --nBitsPerHash $fp_opts.nBitsPerHash + $fp_opts.useHs + #elif $fp_opts.fp_opts_selector=="--torsions": + --torsions + --fpSize $fp_opts.fpSize + --targetSize $fp_opts.targetSize + #elif $fp_opts.fp_opts_selector=="--morgan": + --morgan + --fpSize $fp_opts.fpSize + --radius $fp_opts.radius + $fp_opts.useFeatures + $fp_opts.useChirality + $fp_opts.useBondTypes + #elif $fp_opts.fp_opts_selector=="--pairs": + --paris + --fpSize $fp_opts.fpSize + --minLength $fp_opts.minLength + --maxLength $fp_opts.maxLength + #elif $fp_opts.fp_opts_selector=="--maccs166": + --maccs166 + #elif $fp_opts.fp_opts_selector=="--substruct": + --substruct + #endif + --errors report 2>&1 + #endif + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +**What it does** + +Generate fingerprints using OpenBabel + +----- + +**Example** + +* input:: + + - SDF File + + 28434379 + -OEChem-02031205132D + + 37 39 0 0 0 0 0 0 0999 V2000 + 8.1648 -1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -1.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5369 -2.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3919 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3704 0.9433 0.0000 C 0 0 0 0 + ...... + 1 15 1 0 0 0 0 + 1 35 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 18 1 0 0 0 0 + ...... + + >PUBCHEM_COMPOUND_CID< + 28434379 + + > <PUBCHEM_COMPOUND_CANONICALIZED> + 1 + + > <PUBCHEM_CACTVS_COMPLEXITY> + 280 + + > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> + 2 + + > <PUBCHEM_CACTVS_HBOND_DONOR> + 2 + + > <PUBCHEM_CACTVS_ROTATABLE_BOND> + 2 + + > <PUBCHEM_CACTVS_SUBSKEYS> + AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== + + > + + - type : FP2 + +* output:: + + #FPS1 + #num_bits=1021 + #type=OpenBabel-FP2/1 + #software=OpenBabel/2.3.0 + #source=/tmp/dataset_409.dat.sdf + #date=2012-02-03T11:13:39 + c0000000000008c0000846000400000000000010800000000000004000000000100010000700802170000018000000c + 0010000000020600208008000008000000c000c02c00002000000c00000100000008001400c800001c0180000000300 + 10000000000080000000c0000060000c0000060810000010000000800102000000 28434379 + + + + diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244.can --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244.can Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,1 @@ +CC(=O)Oc1ccccc1C(=O)O 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244.inchi --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244.inchi Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,1 @@ +InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244.sdf Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,155 @@ +2244 + -OEChem-05151212332D + + 21 21 0 0 0 0 0 0 0999 V2000 + 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 20 1 0 0 0 0 +M END +> +2244 + +> +1 + +> +212 + +> +4 + +> +1 + +> +3 + +> +AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== + +> +2-acetoxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetyloxybenzoic acid + +> +2-acetoxybenzoic acid + +> +InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) + +> +BSYNRYMUTXBXSQ-UHFFFAOYSA-N + +> +1.2 + +> +180.042259 + +> +C9H8O4 + +> +180.15742 + +> +CC(=O)OC1=CC=CC=C1C(=O)O + +> +CC(=O)OC1=CC=CC=C1C(=O)O + +> +63.6 + +> +180.042259 + +> +0 + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +5 6 8 +5 7 8 +6 8 8 +7 9 8 +8 10 8 +9 10 8 + +$$$$ + diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244.smi --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244.smi Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,1 @@ +O(c1c(cccc1)C(=O)O)C(=O)C 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244_FP2.fps --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244_FP2.fps Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=1021 +#type=OpenBabel-FP2/1 +#software=OpenBabel/2.3.1 +#source=CID_2244.sdf +#date=2012-05-15T16:40:38 +00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244_FP3.fps --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244_FP3.fps Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=55 +#type=OpenBabel-FP3/1 +#software=OpenBabel/2.3.1 +#source=CID_2244.sdf +#date=2012-05-15T16:59:15 +0400000c50b007 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244_FP4.fps --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244_FP4.fps Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=307 +#type=OpenBabel-FP4/1 +#software=OpenBabel/2.3.1 +#source=CID_2244.sdf +#date=2012-05-15T16:59:22 +010000000000000000009800000000004001000000000000000000000000000000000240402801 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_mol2fps/test-data/CID_2244_maccs.fps --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_mol2fps/test-data/CID_2244_maccs.fps Fri Apr 26 10:01:47 2013 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=166 +#type=OpenBabel-MACCS/2 +#software=OpenBabel/2.3.1 +#source=CID_2244.sdf +#date=2012-05-15T17:00:39 +0000000000000000000000010000016480cca2d21e 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/ob2fps.xml --- a/chemfp_ob2fps/ob2fps.xml Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,239 +0,0 @@ - - with different fingerprint types - - - chemfp - rdkit - - - #if $fptype in ['--FP2', '--FP3', '--FP4', '--MACCS']: - ## Open Babel fingerprints - ob2fps $fptype --in "${infile.ext}" "${infile}" -o "${outfile}" --errors report 2>&1 - #else: - ## RDKit fingerprints - rdkit2fps --in "${infile.ext}" "${infile}" -o "${outfile}" - #if $fp_opts.fp_opts_selector=="--RDK": - --RDK - --fpSize $fp_opts.fpSize - --minPath $fp_opts.minPath - --maxPath $fp_opts.maxPath - --nBitsPerHash $fp_opts.nBitsPerHash - $fp_opts.useHs - #elif $fp_opts.fp_opts_selector=="--torsions": - --torsions - --fpSize $fp_opts.fpSize - --targetSize $fp_opts.targetSize - #elif $fp_opts.fp_opts_selector=="--morgan": - --morgan - --fpSize $fp_opts.fpSize - --radius $fp_opts.radius - $fp_opts.useFeatures - $fp_opts.useChirality - $fp_opts.useBondTypes - #elif $fp_opts.fp_opts_selector=="--pairs": - --paris - --fpSize $fp_opts.fpSize - --minLength $fp_opts.minLength - --maxLength $fp_opts.maxLength - #elif $fp_opts.fp_opts_selector=="--maccs166": - --maccs166 - #elif $fp_opts.fp_opts_selector=="--substruct": - --substruct - #endif - --errors report 2>&1 - #endif - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -**What it does** - -Generate fingerprints using OpenBabel - ------ - -**Example** - -* input:: - - - SDF File - - 28434379 - -OEChem-02031205132D - - 37 39 0 0 0 0 0 0 0999 V2000 - 8.1648 -1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0812 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0812 -1.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -2.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3919 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3704 0.9433 0.0000 C 0 0 0 0 - ...... - 1 15 1 0 0 0 0 - 1 35 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 3 12 2 0 0 0 0 - 3 13 1 0 0 0 0 - 4 18 1 0 0 0 0 - ...... - - >PUBCHEM_COMPOUND_CID< - 28434379 - - > <PUBCHEM_COMPOUND_CANONICALIZED> - 1 - - > <PUBCHEM_CACTVS_COMPLEXITY> - 280 - - > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> - 2 - - > <PUBCHEM_CACTVS_HBOND_DONOR> - 2 - - > <PUBCHEM_CACTVS_ROTATABLE_BOND> - 2 - - > <PUBCHEM_CACTVS_SUBSKEYS> - AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== - - > - - - type : FP2 - -* output:: - - #FPS1 - #num_bits=1021 - #type=OpenBabel-FP2/1 - #software=OpenBabel/2.3.0 - #source=/tmp/dataset_409.dat.sdf - #date=2012-02-03T11:13:39 - c0000000000008c0000846000400000000000010800000000000004000000000100010000700802170000018000000c - 0010000000020600208008000008000000c000c02c00002000000c00000100000008001400c800001c0180000000300 - 10000000000080000000c0000060000c0000060810000010000000800102000000 28434379 - - - - diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244.can --- a/chemfp_ob2fps/test-data/CID_2244.can Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -CC(=O)Oc1ccccc1C(=O)O 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244.inchi --- a/chemfp_ob2fps/test-data/CID_2244.inchi Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244.sdf --- a/chemfp_ob2fps/test-data/CID_2244.sdf Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,155 +0,0 @@ -2244 - -OEChem-05151212332D - - 21 21 0 0 0 0 0 0 0999 V2000 - 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 1 12 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 21 1 0 0 0 0 - 3 11 2 0 0 0 0 - 4 12 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 11 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 19 1 0 0 0 0 - 13 20 1 0 0 0 0 -M END -> -2244 - -> -1 - -> -212 - -> -4 - -> -1 - -> -3 - -> -AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== - -> -2-acetoxybenzoic acid - -> -2-acetyloxybenzoic acid - -> -2-acetyloxybenzoic acid - -> -2-acetyloxybenzoic acid - -> -2-acetoxybenzoic acid - -> -InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) - -> -BSYNRYMUTXBXSQ-UHFFFAOYSA-N - -> -1.2 - -> -180.042259 - -> -C9H8O4 - -> -180.15742 - -> -CC(=O)OC1=CC=CC=C1C(=O)O - -> -CC(=O)OC1=CC=CC=C1C(=O)O - -> -63.6 - -> -180.042259 - -> -0 - -> -13 - -> -0 - -> -0 - -> -0 - -> -0 - -> -0 - -> -1 - -> -1 - -> -1 -5 -255 - -> -5 6 8 -5 7 8 -6 8 8 -7 9 8 -8 10 8 -9 10 8 - -$$$$ - diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244.smi --- a/chemfp_ob2fps/test-data/CID_2244.smi Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -O(c1c(cccc1)C(=O)O)C(=O)C 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244_FP2.fps --- a/chemfp_ob2fps/test-data/CID_2244_FP2.fps Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=1021 -#type=OpenBabel-FP2/1 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T16:40:38 -00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244_FP3.fps --- a/chemfp_ob2fps/test-data/CID_2244_FP3.fps Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=55 -#type=OpenBabel-FP3/1 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T16:59:15 -0400000c50b007 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244_FP4.fps --- a/chemfp_ob2fps/test-data/CID_2244_FP4.fps Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=307 -#type=OpenBabel-FP4/1 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T16:59:22 -010000000000000000009800000000004001000000000000000000000000000000000240402801 2244 diff -r 438bc12d591b -r 0e5307e9a072 chemfp_ob2fps/test-data/CID_2244_maccs.fps --- a/chemfp_ob2fps/test-data/CID_2244_maccs.fps Fri Apr 26 08:02:45 2013 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=166 -#type=OpenBabel-MACCS/2 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T17:00:39 -0000000000000000000000010000016480cca2d21e 2244 diff -r 438bc12d591b -r 0e5307e9a072 repository_dependencies.xml --- a/repository_dependencies.xml Fri Apr 26 08:02:45 2013 -0400 +++ b/repository_dependencies.xml Fri Apr 26 10:01:47 2013 -0400 @@ -1,5 +1,5 @@ - - + +