> 정종영 wrote: >> Hi, >> I found that the xyz coordinates in conformer class are different from >> coordinates in the original input sdf file. >> Why does the loss of original cooridinates happen? >> And how can I use Conformer with original coordinates in input 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 >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > Dear Jongyoung, > can you give us an example of how you read in the multiconformer sd-file? > I routinely read and write multiconformer sd-files and they seemed O.K. > for me. > Which version of the RDKit are you using? > Cheers, > Markus > > > > Dear Markus,
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. Thank you Markus 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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss