Sorry - forgot that anion in nitro group and perchlorate can be affected - fixed now.
Regards, Evgueni 2009/8/13 Evgueni Kolossov <ekolos...@gmail.com> > Hi Greg, > > I have enclosed files for class CSalts which is doing salt stripping. > The main function (StripSalt) taking a few arguments: > - RDKit::ROMol & mol - the molecule of interest > - std::vector<std::string> & vSalts - smiles strings from the salt > dictionary > - bool bRemoveSmallest - if it true than only biggesrt fragment will be > left (some customers like it that way) > - bool bSuppressCharges - if true will call static function > SuppressCharges(RDKit::RWMol & mol) which will suppress charges by > add/remove 'H+'. This way it should not affect any special cases like nitro > groups, etc.because they do not have protons to remove. > > Please take a look if it require any corrections and give me your feedback. > You can modify it freely and can add to RDKit if you wish as my small > contribution. > > Regards, > Evgueni > > 2009/8/12 Greg Landrum <greg.land...@gmail.com> > > On Wed, Aug 12, 2009 at 11:54 AM, Evgueni Kolossov<ekolos...@gmail.com> >> wrote: >> > Greg, >> > >> > Am I right that the function >> > std::vector<boost::shared_ptr<ROMol>> getMolFrags(const ROMol & mol, >> bool >> > sanitizeFrags=true, INT_VECT *frags=0) will return the vector of >> fragments >> > as ROMol's? >> >> yes, that is correct. >> >> -greg >> > > > >
<<attachment: salts.zip>>
