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BaseAnnotator.BaseAnnotator --+ | BaseAnnotator.SingleAnnotator --+ | ReactionSmilesAnnotator
Generate a canonical SMILES representation of the reaction represented in the OEMolBase. Almost as simple as just calling OECreateIsoSmiString, except that does not canonize any atom-mapping numbers.
Note that this will actually modify the original input reaction molecule into "canonical." This could actually be a good thing to be done before any other functions, but be aware in case you don't want changes to occur.>>> annotator = ReactionSmilesAnnotator(); >>> print callBySmiles( annotator, "[C@:1]([*:20])([*:21])([*:22])[O:2].[Br:5][P:6]([Br:7])[Br:8]>>[C@@:1]([*:20])([*:21])([*:22])[Br:8].[Br:5][P:6]([Br:7])[O:2]")[0]; c1ccc(cc1)O >>> print callBySmiles( annotator, "[Br:5][P:6]([Br:7])[Br:8].[C@:1]([*:20])([*:21])([*:22])[O:2]>>[C@@:1]([*:20])([*:21])([*:22])[Br:8].[Br:5][P:6]([Br:7])[O:2]")[0]; c1ccncc1 >>> print callBySmiles( annotator, "[Br:5][P:6]([Br:7])[Br:8].[C@:1]([*:30])([*:31])([*:32])[O:2]>>[C@@:1]([*:30])([*:31])([*:32])[Br:8].[Br:5][P:6]([Br:7])[O:2]")[0]; CCO
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reactionCanonizer = <CHEM.DB.rdb.search.NameRxnPatternMatching
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Return an ordered sequence of all the column names that this multiple annotator can generate values for. To facilitate ease of filtering with case-insensitivity, all of the values returned by this method should be lowercase.
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reactionCanonizer
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Generated by Epydoc 3.0beta1 on Thu Nov 8 17:49:26 2007 | http://epydoc.sourceforge.net |