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choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules
MIT License
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Write out multiple conformers #269

Closed ChayaSt closed 6 years ago

ChayaSt commented 6 years ago

I added an option to write out all conformers in a multiconformer molecule to mol2 file.

bas-rustenburg commented 6 years ago

From what I can tell, this looks great.

Could you add a test (like the test I link below) that uses the new option for a molecule with more than one conformer? Adding a test will prevent someone else from breaking the feature you need in the future.

https://github.com/choderalab/openmoltools/blob/master/openmoltools/tests/test_openeye.py#L65

You can probably just check that you get more than one match for the string @<TRIPOS>MOLECULE, if you read the output file back in as text.

ChayaSt commented 6 years ago

You can probably just check that you get more than one match for the string @MOLECULE, if you read the output file back in as text.

Thanks! I added such a test.

ChayaSt commented 6 years ago

@bas-rustenburg, ready to merge?

Lnaden commented 6 years ago

Just a small check, it will be okay that this bugfix/change will not be available in Python 2.7?

ChayaSt commented 6 years ago

@Lnaden, I'm not supporting Python 2.7 so it shouldn't be a problem.

Lnaden commented 6 years ago

Go for it then!