Hi jongyoung On Apr 29, 2010, at 1:48 PM, 정종영 <[email protected]> wrote:
> Dear Greg, Evgueni, > > Thank you. > I can complete installation of RDKit library on Visual Studio 2008. > I really appreciate your kind advices. You're welcome. > > And.. I have some question about handling a sdf file. > > std::string fname = "./test.sdf"; > std::string molName; > SDMolSupplier ligMolSuppl(fname); > ROMol *ligMol = ligMolSuppl.next(); > > like this code, reading sdf file is simple. > And then how I can access x,y,z coordinate informations of each atom in this > ligMol object? > I think there is no access method of coordinates in Atom class. That's right: atoms in the rdkit have no coordinates. You get coordinates from a molecule's conformer(s). Take a look a the getConformer method of ROMol and the API documentation for the Conformer class. -greg >
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