Class InChiAnnotator
BaseAnnotator.BaseAnnotator --+
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InChiAnnotator
Determine the InChi string given an OEMolBase, the IUPAC defined
chemical identifier standard. Comes with an AuxInfo line too, which is
apparently necessary to identify atom types to fully back-convert the
InChi into other molecular file formats.
http://www.iupac.org/inchi/
>>> annotator = InChiAnnotator();
>>> for item in callBySmiles( annotator, "C1OC(C)NCO1"):
... print item;
InChI=1/C4H9NO2/c1-4-5-2-6-3-7-4/h4-5H,2-3H2,1H3
AuxInfo=1/0/N:4,6,1,3,5,7,2/rA:7cCOCCNCO/rB:s1;s2;s3;s3;s5;s1s6;/rC:;;;;;;;
>>> for item in callBySmiles( annotator, "C1OCNCO1"):
... print item;
InChI=1/C3H7NO2/c1-4-2-6-3-5-1/h4H,1-3H2
AuxInfo=1/0/N:3,5,1,4,2,6/E:(1,2)(5,6)/rA:6nCOCNCO/rB:s1;s2;s3;s4;s1s5;/rC:;;;;;;
>>> for item in callBySmiles( annotator, "C1O[C@H](C)NCO1"):
... print item;
InChI=1/C4H9NO2/c1-4-5-2-6-3-7-4/h4-5H,2-3H2,1H3
AuxInfo=1/0/N:4,6,1,3,5,7,2/rA:7cCOCCNCO/rB:s1;s2;s3;s3;s5;s1s6;/rC:;;;;;;;
>>> for item in callBySmiles( annotator, "COCN(C)C"):
... print item;
InChI=1/C4H11NO/c1-5(2)4-6-3/h4H2,1-3H3
AuxInfo=1/0/N:5,6,1,3,4,2/E:(1,2)/rA:6nCOCNCC/rB:s1;s2;s3;s4;s4;/rC:;;;;;;
>>> for item in callBySmiles( annotator, "OC(C)N"):
... print item;
InChI=1/C2H7NO/c1-2(3)4/h2,4H,3H2,1H3
AuxInfo=1/0/N:3,2,4,1/rA:4cOCCN/rB:s1;s2;s2;/rC:;;;;
>>> for item in callBySmiles( annotator, "OC=C"):
... print item;
InChI=1/C2H4O/c1-2-3/h2-3H,1H2
AuxInfo=1/0/N:3,2,1/rA:3nOCC/rB:s1;d2;/rC:;;;
>>> for item in callBySmiles( annotator, "c1ccccc1O"):
... print item;
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
AuxInfo=1/0/N:3,2,4,1,5,6,7/E:(2,3)(4,5)/rA:7nCCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;/rC:;;;;;;;
>>> for item in callBySmiles( annotator, "c1ccccc1c2ccccc2"):
... print item;
InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
AuxInfo=1/0/N:3,10,2,4,9,11,1,5,8,12,6,7/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:12nCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;/rC:;;;;;;;;;;;;
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allColumns(self)
Return an ordered sequence of all the column names that this
multiple annotator can generate values for. |
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allValues(self,
input)
Return an ordered sequence of all the values this multiple
annotator can calculate off of the input. |
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Inherited from BaseAnnotator.BaseAnnotator :
__init__ ,
annotateDict ,
iteritems ,
iterkeys ,
itervalues ,
keys ,
specifyColumns ,
values
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Inherited from BaseAnnotator.BaseAnnotator :
specificCols
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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.
- Overrides:
BaseAnnotator.BaseAnnotator.allColumns
- (inherited documentation)
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Return an ordered sequence of all the values this multiple annotator
can calculate off of the input. The order must correspond to the column
list returned by allColumns so the caller can know which element is
which.
- Overrides:
BaseAnnotator.BaseAnnotator.allValues
- (inherited documentation)
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