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BaseAnnotator.BaseAnnotator --+ | BaseAnnotator.SingleAnnotator --+ | RigidSegmentAnnotator
Determine the number of rigid segments. That is, the number of segments partititioned by rotatable bonds. Rotatable bonds defined in OEChem as: A single, non-ring bond between two non-terminal, non-triple-bonded atoms. An atom is considered non-terminal if it is connected to two or more non-hydrogen atoms, i.e. OEAtomBase::GetHvyDegree >= 2. >>> annotator = RigidSegmentAnnotator(); >>> smilesList = []; >>> smilesList.append("c1ccccc1O"); >>> smilesList.append("OC(C)N"); >>> smilesList.append("COCN(C)C"); >>> smilesList.append("C1OCNCO1"); >>> smilesList.append("C1OC(C)NCO1"); >>> smilesList.append("C1O[C@H](C)NCO1"); >>> smilesList.append("OC=CN"); >>> smilesList.append("OC=C"); >>> smilesList.append("OC=COC"); >>> smilesList.append("c1ccccc1c2ccccc2"); >>> smilesList.append("C1CCCCC1C2CCCCC2"); >>> smilesList.append("CCCCCCCCCCCC"); >>> smilesList.append("CCC(CCC)CCC(CC)C"); >>> for smiles in smilesList: ... print "%s %d" % (smiles, callBySmiles(annotator, smiles)[0]); ... c1ccccc1O 1 OC(C)N 1 COCN(C)C 2 C1OCNCO1 1 C1OC(C)NCO1 1 C1O[C@H](C)NCO1 1 OC=CN 1 OC=C 1 OC=COC 2 c1ccccc1c2ccccc2 2 C1CCCCC1C2CCCCC2 2 CCCCCCCCCCCC 6 CCC(CCC)CCC(CC)C 5
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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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