Update __main__.py #479
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Update __main__.py #479
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| from pydentate import pydentate_lite | ||
| i = 0 | ||
| for ligand in ligand_list: | ||
| if ligand[1] == None: |
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Testing equality to None Note
| mol2d = mol2d.from_smiles(ligands[i]) | ||
| catoms = mol2d.denticity_hapticity(catoms)[2] | ||
| fixed_ligand_list.append((ligand[0],catoms,ligand[2],ligand[3])) | ||
| except: |
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Except block handles 'BaseException' Note
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #479 +/- ##
==========================================
- Coverage 40.27% 40.24% -0.03%
==========================================
Files 93 93
Lines 29442 29464 +22
==========================================
+ Hits 11857 11858 +1
- Misses 17585 17606 +21
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added pydentate into the main loop. Should there be no catoms passed, and the input was a smiles string, pydentate will pass in predicted catoms and structgen will automatically apply them