From: <nic...@sy...> - 2004-02-03 14:57:39
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Hi, I have the following problem (I use first the following method: atomContainer.setAtomAt(pos,pseudoAtom); and then I create a MDL file); when I try to generate MDL file from an atomContainer on which I've added a pseudoAtom, the resulting file doesn't have the final line "M END". I've also try to do this with an other atom added, and the problem was solved. so I think it's the pseudoAtom which brings this problem. //------------------------------------------------------ // without pseudoAtom: //------------------------------------------------------ CDK 3 2 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 //------------------------------------------------------ // with pseudoAtom: //------------------------------------------------------ CDK 3 2 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 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 M END //------------------------------------------------------ thanks, nico |