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

2017-06-21 Thread Hongbin Yang
<yanyangh...@163.com> To: rdkit-discuss <rdkit-discuss@lists.sourceforge.net> Subject: [Rdkit-discuss] Definition of HBA differs from pipeline pilot Message-ID: <2017062023524801328...@163.com> Content-Type: text/plain; charset="gb2312" Hi, Rdkiters, ? ?The

[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