Mercurial > repos > bgruening > chembl
comparison chembl.py @ 5:e907c14ea4be draft
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 11:54:13 +0000 |
| parents | 6aa23d7ae03b |
| children | 9dbc85cd5780 |
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| 4:6aa23d7ae03b | 5:e907c14ea4be |
|---|---|
| 11 """ | 11 """ |
| 12 Get a list of SMILES from function results | 12 Get a list of SMILES from function results |
| 13 """ | 13 """ |
| 14 smiles = set() | 14 smiles = set() |
| 15 for smi in res: | 15 for smi in res: |
| 16 smiles.add('{}\t{}'.format(smi['molecule_structures']['canonical_smiles'], smi['molecule_chembl_id'])) | 16 try: |
| 17 smiles.add('{}\t{}'.format(smi['molecule_structures']['canonical_smiles'], smi['molecule_chembl_id'])) | |
| 18 except TypeError: | |
| 19 continue | |
| 17 return smiles | 20 return smiles |
| 18 | 21 |
| 19 def sim_search(smiles, tanimoto): | 22 def sim_search(smiles, tanimoto): |
| 20 """ | 23 """ |
| 21 Return compounds which are within a Tanimoto range of the SMILES input | 24 Return compounds which are within a Tanimoto range of the SMILES input |