Re: [Rdkit-discuss] Buglets in the last release
Dear Thomas, On Wed, Apr 28, 2010 at 11:51 AM, Thomas Heller thel...@ctypes.org wrote: The Q12010 release contains several assert statements that are always true. Python26 warns about that: Thanks for pointing this out. I'll fix them. rdkit\Chem\Draw\__init__.py contains an unneeded 'import cairo' statement on line 58 which prevents this function from working when cairo is not installed. Fixing that too. Otherwise I'm fascinated by the smiles rendering functionality. Glad to hear it. I hope you find the software useful. Great work! thanks! -greg -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] about building RDKit on VS 2008
Dear Greg, Evgueni, Thank you. I can complete installation of RDKit library on Visual Studio 2008. I really appreciate your kind advices. 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. Jongyoung, -- Jong Young Joung Ph.D candidate @Computational Systems Biology Lab. Cheminformatics and Computational Chemistry B408, 2nd Engineering Building, Department of Biotechnology, Yonsei Univ. 262 Seongsanno, Seodaemun-Gu, Seoul, 120-749, Republic of Korea Tel : 82-2-393-9520 C.P.: 010-9902-6609 lis...@yonsei.ac.kr fisherman...@gmail.com -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] Error depicting a smiles string
Hi Greg, I get errors when trying to depict this smiles string: OC(=O)[C@@H]1CCCN1 It is from the wikipedia entry for Proline: http://en.wikipedia.org/wiki/Proline As it turns out rdkit is passing 'nan' as coordinates to all the drawing functions ;-( -- Thanks, Thomas -- ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
