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?
Regards, Evgueni 2009/7/21 Greg Landrum <[email protected]> > On Tue, Jul 21, 2009 at 8:09 AM, Evgueni Kolossov<[email protected]> > wrote: > > > > One more question - is there function to get how many structures is in > mol? > > MolOps::getMolFrags() > -- Dr. Evgueni Kolossov (PhD) [email protected] Tel. +44(0)1628 627168 Mob. +44(0)7812070446
