Re: [Rdkit-discuss] Definition of HBA differs from pipeline pilot

2017-06-21 Thread Hongbin Yang
o: rdkit-discuss Subject: [Rdkit-discuss] Definition of HBA differs from pipeline pilot Message-ID: <2017062023524801328...@163.com> Content-Type: text/plain; charset="gb2312" Hi, Rdkiters, ? ?The definition of HBA in rdkit is (by Lipinski) : 32 ?HAcceptorSmarts = Chem.Mol

Re: [Rdkit-discuss] Definition of HBA differs from pipeline pilot

2017-06-20 Thread Chris Swain
, Chris Dr Chris Swain BA MA (Cantab) PhD CChem FRSC Macs in Chemistry sw...@mac.com http://www.macinchem.org > > Message: 2 > Date: Tue, 20 Jun 2017 23:52:48 +0800 > From: "Hongbin Yang" > To: rdkit-discuss > Subject: [Rdkit-discuss] Definition of HBA differs from

[Rdkit-discuss] Definition of HBA differs from pipeline pilot

2017-06-20 Thread Hongbin Yang
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