Hi Mei,
I do not have an answer to your question about sanifix4.py, but with your
test molecule I do not get a "Can't kekulize mol" problem when
reading/writing it with RDKit. Standard RDKit seems to be doing its job:
In [1]: import rdkit
In [2]: from rdkit import Chem
In [3]: mol =
Hi All,
I have been trying to use sanifix4.py to get around the "Can't kekulize mol" problem but without success. I have a library of compounds with O=c1cccnn1 fragment unable to kekulize (example:CCC(N)Cc1cc(=O)[nH]nc1c2ccco2). It has been a few years since this script came ut. I just wonder if
I've been trying to resolve some issues we seem to be having with
sanitization of molecules in the Java/KNIME runtime, and I have the
sanifix4 python script, but I'm not sure all the functions that it's based
off are available in the C/Java build. Is there an equivalent for those, or
is there some
3 matches
Mail list logo
