Hi Lara,
I have put together a gist that uses GetO3A() to align benzene to
naphthalene and I got the correct mappings, so I am not sure what went
wrong for you:
https://gist.github.com/ptosco/1dc3eeae87b5676b60c3a47ad60cea0a
To do the sort of alignments that you describe you could also
Dear Rdkit Community,
I am currently working on developing a drug discovery program that needs to be
able to align similar molecules onto one another. I have been using rdkit to
do this so far, but I have had trouble getting the alignment to work well
consistently across different molecules.
2 matches
Mail list logo
