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 > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
<<attachment: salts.zip>>
