Sorry - forgot to fix one more things. Now it's final. Regards, Evgueni
2009/8/13 Evgueni Kolossov <ekolos...@gmail.com> > 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>>
