Dear Greag
> 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 > > I attached a sd file that has coordinate problem. It is from 1A30 pdb file and saved as sdf file. Would you check and compare coordinates of Conformer class and sdf file? Jongyoung ------------------------------------------------------------------------------ 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
