Andrew Dalke (talk | contribs) No edit summary |
Andrew Dalke (talk | contribs) No edit summary |
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| + | Use the benzodiazepine SD file to make an output file. Each output record is the input record plus a tag named "CANSMILES" which is the toolkit's canonical SMILES representation for the molecule in the record, based on the connection table. The record order must be preserved. |
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| − | [[File:Placeholder|thumb|300px]] |
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| − | Replace this text by writing your article here! |
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Revision as of 01:29, 20 December 2009
Use the benzodiazepine SD file to make an output file. Each output record is the input record plus a tag named "CANSMILES" which is the toolkit's canonical SMILES representation for the molecule in the record, based on the connection table. The record order must be preserved.