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BaseAnnotator.BaseAnnotator --+
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BaseAnnotator.SingleAnnotator --+
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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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| Generated by Epydoc 3.0beta1 on Thu Nov 8 17:49:26 2007 | http://epydoc.sourceforge.net |