Bug found and fixed. 2009/8/13 Evgueni Kolossov <ekolos...@gmail.com>
> 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>>
