Mercurial > repos > bgruening > chembl
diff chembl.py @ 2:f56492688f43 draft
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
author | bgruening |
---|---|
date | Fri, 06 Sep 2019 07:50:15 -0400 |
parents | 6f8458d1cf46 |
children | 59eea7d0d720 |
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--- a/chembl.py Mon Aug 12 12:57:32 2019 -0400 +++ b/chembl.py Fri Sep 06 07:50:15 2019 -0400 @@ -13,7 +13,7 @@ """ smiles = set() for smi in res: - smiles.add(smi['molecule_structures']['canonical_smiles']) + smiles.add('{}\t{}'.format(smi['molecule_structures']['canonical_smiles'], smi['molecule_chembl_id'])) return smiles def sim_search(smiles, tanimoto): @@ -21,14 +21,14 @@ Return compounds which are within a Tanimoto range of the SMILES input """ similarity = new_client.similarity - return similarity.filter(smiles=smiles, similarity=tanimoto).only(['molecule_structures']) + return similarity.filter(smiles=smiles, similarity=tanimoto).only(['molecule_structures', 'molecule_chembl_id']) def substr_search(smiles): """ Return compounds which contain the SMILES substructure input """ substructure = new_client.substructure - return substructure.filter(smiles=smiles).only(['molecule_structures']) + return substructure.filter(smiles=smiles).only(['molecule_structures', 'molecule_chembl_id']) def filter_drugs(mols): """