Hi, Rdkiters,
? ?The definition of HBA in rdkit is (by Lipinski) :
32 HAcceptorSmarts = Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),' +
33
'$([O,S;H0;v2]),$([O,S;-]),$([N;v3;!$(N-*=!@[O,N,P,S])]),' +
34 '$([nH0,o,s;+0])]')
? ? But in pipeline pilot (3.5), there are two HBA definitions, one of which is
Lipinsk's. I guess the other is the "first edition", which is defined as:22 #
HAcceptor '[$([!#6;+0]);!$([F,Cl,Br,I]);
23 # !$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])]'
? ?Does it mean that we should use the newest edition of HBA and?get rid of the
default definition in pipeline pilot. These may change the?datasets filtered by
rules such RO5.
(I am not sure whether the HBA defined in PP is the same as defined in Line
22-23. I made a test.?Abacavir have 7 (current edition) and 6 (old)
respectively. And in PP, it also returned these two results).
reference:?http://www.rdkit.org/docs/api/rdkit.Chem.Lipinski-pysrc.html#NumHAcceptors?
Hongbin Yang 杨弘宾
Research: Toxicophore and Chemoinformatics
Pharmaceutical Science, School of Pharmacy
East China University of Science and Technology?
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