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[Cdk-user] SDF Problem
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From: lochana m. <loc...@ya...> - 2011-12-18 00:24:33
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I have noticed either cdk MDLV2000 reader or sdf writer looses some information in the sdf file. (column 7) This breaks compatibility with other programs that rely on this information. Both oechem and marvin keep all information in sdf. Is there anyway to solve this. Is it a limitation in the CDK?? Ex: A part from a sdf file downloaded from pubchem 5701990 -OEChem-12131111192D 57 60 0 1 0 0 0 0 0999 V2000 8.6500 1.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3931 0.2400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.2600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6610 -0.7600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7510 -1.2669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 CDK generated 5701990 CDK 1217111900 57 60 0 0 0 0 0 0 0 0999 V2000 8.6500 1.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |