Skip scaffold generation on invalid molecules #3520
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rbharath
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Aug 9, 2023
arunppsg
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rbharath
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Aug 10, 2023
| logger.info( | ||
| 'Not generating scaffold for smiles %s - invalid smiles string' % | ||
| smiles) | ||
| return None |
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What happened previously when mol was None? We should make sure not to break existing functionality
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It throws ValueError and the code does not execute.
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Can you add this to the docstring to explain the difference?
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added docs in 2f35436
rbharath
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Aug 10, 2023
| scaffolds[scaffold] = [ind] | ||
| else: | ||
| scaffolds[scaffold].append(ind) | ||
| if scaffold is not None: |
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What happened previously in these cases?
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Previously, the code will not execute (ref: #3512) - but now, it can execute.
rbharath
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Aug 10, 2023
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Description
Fix #3512
Add a conditional check to skip scaffold split on invalid molecules.
Type of change
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Checklist
project
yapf -i <modified file>and check no errors (yapf version must be 0.32.0)mypy -p deepchemand check no errorsflake8 <modified file> --countand check no errorspython -m doctest <modified file>and check no errors