I'm a few weeks into the most in-depth exploration of rdkit features I've had
so far. I've started using the ipython console integration, including the
highlighting of substructure search matches. But now I've come to the
topological pharmacophore fingerprints. Using the pre-defined Gobbi
fingerprints, I've been able to generate fingerprints and query the definition
of individual bits, but I can't seem to find a way to highlight the matching
bits of individual molecules that have a given fingerprint bit set. Is there
a good way to do this, or should I just resign myself to manual comparison?
Thanks,
Andy
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