| Previous changeset 1:193389d3a5f0 (2020-03-10) Next changeset 3:71bc02c59d3a (2020-03-23) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 09b22cceacb34dd4c6c1b42890f93232df128208" |
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modified:
sdf_to_tab.py sdf_to_tab.xml test-data/CID_3037.tab |
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| diff -r 193389d3a5f0 -r 40ff81f67f5e sdf_to_tab.py --- a/sdf_to_tab.py Tue Mar 10 12:57:48 2020 -0400 +++ b/sdf_to_tab.py Sat Mar 21 14:03:27 2020 -0400 |
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| @@ -16,7 +16,7 @@ else: d = {prop: val for (prop, val) in d.items() if prop in vars.props.replace(' ', '').split(',')} # remove items not requested via CLI if vars.name: - d['Name'] = mols[n].GetProp('_Name') + d['SDFMoleculeName'] = mols[n].GetProp('_Name') if vars.smiles: d['SMILES'] = Chem.MolToSmiles(mols[n], isomericSmiles=False) d['Index'] = int(n) |
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| diff -r 193389d3a5f0 -r 40ff81f67f5e sdf_to_tab.xml --- a/sdf_to_tab.xml Tue Mar 10 12:57:48 2020 -0400 +++ b/sdf_to_tab.xml Sat Mar 21 14:03:27 2020 -0400 |
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| @@ -1,4 +1,4 @@ -<tool id="sdf_to_tab" name="Extract values from an SD-file" version="@VERSION@"> +<tool id="sdf_to_tab" name="Extract values from an SD-file" version="@VERSION@.1"> <macros> <token name="@VERSION@">2019.03.1</token> </macros> |
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| diff -r 193389d3a5f0 -r 40ff81f67f5e test-data/CID_3037.tab --- a/test-data/CID_3037.tab Tue Mar 10 12:57:48 2020 -0400 +++ b/test-data/CID_3037.tab Sat Mar 21 14:03:27 2020 -0400 |
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| @@ -1,2 +1,2 @@ -Index Name PUBCHEM_ATOM_DEF_STEREO_COUNT PUBCHEM_ATOM_UDEF_STEREO_COUNT PUBCHEM_BOND_DEF_STEREO_COUNT PUBCHEM_BOND_UDEF_STEREO_COUNT PUBCHEM_CACTVS_TAUTO_COUNT PUBCHEM_COMPONENT_COUNT PUBCHEM_COMPOUND_CID PUBCHEM_CONFORMER_ID PUBCHEM_CONFORMER_RMSD PUBCHEM_EFFECTIVE_ROTOR_COUNT PUBCHEM_FEATURE_SELFOVERLAP PUBCHEM_HEAVY_ATOM_COUNT PUBCHEM_ISOTOPIC_ATOM_COUNT PUBCHEM_MMFF94_ENERGY PUBCHEM_SHAPE_SELFOVERLAP PUBCHEM_SHAPE_VOLUME -0 3037 0.0 0.0 0.0 0.0 5.0 1.0 3037.0 00000BDD00000008 0.6 2.0 20.297 17.0 0.0 44.6858 722.787 193.0 +Index PUBCHEM_ATOM_DEF_STEREO_COUNT PUBCHEM_ATOM_UDEF_STEREO_COUNT PUBCHEM_BOND_DEF_STEREO_COUNT PUBCHEM_BOND_UDEF_STEREO_COUNT PUBCHEM_CACTVS_TAUTO_COUNT PUBCHEM_COMPONENT_COUNT PUBCHEM_COMPOUND_CID PUBCHEM_CONFORMER_ID PUBCHEM_CONFORMER_RMSD PUBCHEM_EFFECTIVE_ROTOR_COUNT PUBCHEM_FEATURE_SELFOVERLAP PUBCHEM_HEAVY_ATOM_COUNT PUBCHEM_ISOTOPIC_ATOM_COUNT PUBCHEM_MMFF94_ENERGY PUBCHEM_SHAPE_SELFOVERLAP PUBCHEM_SHAPE_VOLUME SDFMoleculeName +0 0.0 0.0 0.0 0.0 5.0 1.0 3037.0 00000BDD00000008 0.6 2.0 20.297 17.0 0.0 44.6858 722.787 193.0 3037 |