Hi RDKitters!
I have a bit of python RDKit clustering code using Butina which is
commented with:
# Ripped off from https://code.google.com/p/rdkit/wiki/ClusteringMolecules
Sadly, and as it happens I need to refer back to this.
This was written by Greg, I think as a result of this nudge:
Dear all,
Nadine and I have been working on a new canonicalization algorithm for the
RDKit. The algorithm, inspired by an idea from Roger, is more robust,
faster, and deals much better with some odd high-symmetry edge cases. We do
plan to write the new algorithm up, but at the moment the
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