Hi, Rdkiters,
? ?The definition of HBA in rdkit is (by Lipinski) :
32  HAcceptorSmarts = Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),' + 
'$([O,S;H0;v2]),$([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).


Hongbin Yang 杨弘宾

Research: Toxicophore and Chemoinformatics
Pharmaceutical Science, School of Pharmacy

East China University of Science and Technology?

Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
Rdkit-discuss mailing list

Reply via email to