Atom-wise contributions to CrippenLogP, CrippenMR, TPSA, LabuteASA in python

[mane292]

Hi all,

I would like to calculate the contributions of each atom in a molecule to the CrippenlogP, CrippenMR, TPSA and Labute approximate surface area values. While the molecule totals are available via python I can't find an easy way to determine the atom-specific values. It looks like this functionality is only available in the C++ API, is there any easy way to access the atom-wise values from the python API or do I need to use C++?

[greglandrum]

@mane292 the function rdMolDescriptors._CalcCrippenContribs(mol) returns a list of 2-tuples which provides the contributions of each atom to logp and MR.
rdMolDescriptors._CalcLabuteASAContribs(mol) returns a 2-tuple where the first element is the atomic contributions and the second is the contributions of all implicit Hs
Similarity rdMolDescriptors._CalcTPSAContribs(mol) returns a tuple with the contribution of each atom to the TPSA.

[mane292]

Wonderful, thank you!