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Fixing atom valences
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Entering edit mode
15 months ago
Cambridge, UK

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

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