Re: [Rdkit-discuss] RuntimeError creating MolBlock
Open-Source Cheminformatics and Machine Learning
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From: Adrian S. <ma...@ad...> - 2008-04-22 12:34:10
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Works for me, you probably have to update to the latest svn version. In [8]: import Chem In [9]: print Chem.MolToMolBlock(Chem.MolFromSmiles("CCCC")) RDKit 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END On Tue, Apr 22, 2008 at 1:25 PM, Noel O'Boyle <bao...@gm...> wrote: > I've done it again :-/ > > >>> print Chem.MolToMolBlock(Chem.MolFromSmiles("CCCC")) > Traceback (most recent call last): > File "<stdin>", line 1, in <module> > RuntimeError: Pre-condition Violation > > Noel > > ------------------------------------------------------------------------- > This SF.net email is sponsored by the 2008 JavaOne(SM) Conference > Don't miss this year's exciting event. There's still time to save $100. > Use priority code J8TL2D2. > http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone > _______________________________________________ > Rdkit-discuss mailing list > Rdk...@li... > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > |