Entering edit mode
5.7 years ago
Sergio MartÃnez Cuesta
▴
230
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