Dear Greg, Sorry, I missed a sdf file.
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
test.sdf
Description: Binary data
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