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rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
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fixed typo in the *_num_heavies attribute and added a filter max-variable-size #5

Closed prakashrathi closed 6 years ago

prakashrathi commented 6 years ago

Dear developers, thank you for putting together such a nice and useful program. I have started using this and have spotted a small bug, which would not allow setting min-constant-size. I have fixed this in this PR and have also added another filter (max-variable-size).

Thank you Prakash

prakashrathi commented 6 years ago

Here is a simple example, which should fail on the current master: mmpdb transform --smiles --property --min-constant-size 6

KramerChristian commented 6 years ago

Thank you very much for the commit, Prakash! I will review it asap.

Bests, Christian

KramerChristian commented 6 years ago

Tested, looks good. Merged into master.

prakashrathi commented 6 years ago

Thanks Christian!