Dear all,
I would like to use a machine learning method with the AP and DP
descriptors as described by Robert Sheridan.
AP descriptors are the 'atom pair' descriptors from Carhart et al. 1985 and
I think they are already available in RDKIT.
DP 'donor−acceptor pair', called 'BP' in Kearsley et al. 1996, is a reduced
pharmacophore version of AP.
I would like to know if you think there is a straightforward way to use the
existing AP functionality (maybe using atomInvariants) to reproduce the
descriptor as described in Kearsley et al.?
Best,
Michael
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