Fixing atom valences
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5.1 years ago

Dear all,

Does anyone know how to fix atom valences (nitrogens in the example below) that are greater than permitted by tools like RDKit? The input is a smiles strings or a mol file.

E.g. here is the smiles string for the invalid molecule depicted underneath:

CN1=C(C=CC=C1)c2c3C=Cc(n3)c(C4=CC=CC=N4C)c5C=Cc([nH]5)c(C6=CC=CC=N6C)c7ccc(n7)c(C8=CC=CC=N8C)c9cc2c[nH]9

Screen-Shot-2019-03-23-at-13-43-44

smiles cheminformatics • 989 views
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