Mercurial > repos > bgruening > mordred
diff mordred_descriptors.py @ 1:e2f40a02f31a draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 7c47e7409a8cb19e20b4424329f5d0d9470f3b00
| author | bgruening |
|---|---|
| date | Tue, 04 Jun 2019 10:29:10 -0400 |
| parents | ea68b86303e2 |
| children | d074b0c2b54f |
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--- a/mordred_descriptors.py Thu May 23 18:31:43 2019 -0400 +++ b/mordred_descriptors.py Tue Jun 04 10:29:10 2019 -0400 @@ -30,9 +30,9 @@ with open(filename) as f: mols = f.read().split('\n') if ext == 'smi': - return [Chem.MolFromSmiles(mol, sanitize=True) for mol in mols] + return [Chem.MolFromSmiles(mol, sanitize=True) for mol in mols if mol != ''] if ext == 'inchi': - return [Chem.inchi.MolFromInchi(mol, sanitize=True) for mol in mols] + return [Chem.inchi.MolFromInchi(mol, sanitize=True) for mol in mols if mol != ''] def mordred_descriptors(mols, output, header, use_3d): @@ -68,4 +68,4 @@ args = parser.parse_args() mols = mol_supplier(args.infile, args.iformat) - mordred_descriptors(mols, args.outfile, args.header, args.use_3d) \ No newline at end of file + mordred_descriptors(mols, args.outfile, args.header, args.use_3d)