Greg, As you know, I've been working with descriptors in RDKit, and I think I've found a bug in the calculation of H-bond Acceptors. Attached is an example structure, N-methyl-1H-indole-6-carboxamide. When I calculate NumHAcceptors for this structure, I get 3. I've looked at numerous other strucures and it seems that nitrogens are always counted. I went into the code and found the definitions used for HAcceptors:
$([O,S;H1;v2]-[!$(*=[O,N,P,S])]) $([O,S;H0;v2]) $([O,S;-]) $([N&v3;H1,H2]-[!$(*=[O,N,P,S])]) $([N;v3;H0]) $([n,o,s;+0]) F Unless I'm misinterpreting the SMARTS (a very good possiblity), both NH groups are being counted as an acceptor due to matching $([N&v3;H1,H2]-[!$(*=[O,N,P,S])]), but shouldn't the amide NH be excluded according to this same definition?
