Dear Jongyoung, 2010/8/10 정종영 <[email protected]>: > > This is the simple source to read sdf file. > > ... > SDMolSupplier ligandMolSup(fname, true, false); > ROMol *ligand = ligandMolSup.next(); > > int numOfAtom = ligand->getNumAtoms(); > const Conformer conf = ligand->getConformer(); > Point3D atomPoint; > > for (int i=0; i<numOfAtom; i++){ > atomPoint = conf.getAtomPos(i); > std::cout << atomPoint << std::endl; > } > > > ..... > And I am using "Release_Q12010_1" version of RDKit.
That code looks fine to me. To help debug this, can you please provide the CTAB from the SDfile and the RDKit output for a molecule where you see a difference? Thanks, -greg ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
