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BaseAnnotator.BaseAnnotator --+ | BaseAnnotator.SingleAnnotator --+ | FingerprintAnnotator
Calculate the fingerprint string for a molecule. Instantiate with the appropriate construction options. Must specify the column name to match to since this would differ depending on the construction options.
Given an OEMolBase input object, construct the respective fingerprint object and return the string representation.>>> from openeye.oechem import OEGraphMol, OEParseSmiles >>> from CHEM.Common.Util import generateFingerprint >>> mol = OEGraphMol(); >>> OEParseSmiles(mol,"c1ccccc1O"); 1 >>> annotator = FingerprintAnnotator(); >>> print annotator(mol); 1024.-------1-3-------3------7------1---1--------0-----------f---------------------------------------------------0-----------------------7-----------7-------------f--3--------- >>> annotator = FingerprintAnnotator(fpSize=512); >>> print annotator(mol); 512.-------1-3-------3----f-7------1---1--------0--1--------f--1-------------3--0---------
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>>> annotator = FingerprintAnnotator(); >>> print annotator.columnName(); fingerprint_1 >>> annotator = FingerprintAnnotator("anotherColumn"); >>> print annotator.columnName(); anotherColumn
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