How can I highlight hydrogen bond donors/acceptors?

[YoavShamir5]

Hello, I have two related questions:

1. Where can I find the source code for rdMolDescriptors? I want to know how CalcNumHBD works.
2. How can I find the atom indices of hydrogen bond donors/acceptors reported by CalcNumHBD/CalcNumHBA?
   Thanks!

[bp-kelley]

The code uses smarts patterns to determine the hydrogen bond donors and acceptors https://github.com/rdkit/rdkit/blob/eebad845f551b6b15f0655589a5ab67e52f8f53f/Code/GraphMol/Descriptors/Lipinski.cpp#L197 ``` HBA = ***@***.***,N,P,S])]),$([nH0,o,s;+0])]" HBD = "[N&!H0&v3,N&!H0&+1&v4,O&H1&+0,S&H1&+0,n&H1&+0]" ``` Hope this helps. Cheers, Brian

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[YoavShamir5]

Thanks a lot for this info, Brian. Do you know where can I take a look at the source code of rdMolDescriptors?