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Salt remove issue

Open aqiph opened this issue 2 years ago • 0 comments

Hi, thanks for implementing this useful pipeline!

We come up with one issue related to salt remove: We found that: For these two molecules, the 'standardize_mol' function followed by the 'get_parent_mol' function will not remove the salt part: Smiles one: CN1C[C@H]2CC@@HC[C@H]2C1.Cc1cc(C(=O)O)ncn1 Smiles two: Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)(O)C(O)(O)C(=O)O

Another question: For a dimer/polymer molecule, will the two functions 'standardize_mol' and 'get_parent_mol' change it to a monomer?

Thanks! @greglandrum Could you please help us to solve this problem?

aqiph avatar Aug 11 '21 08:08 aqiph