Class ZapAnnotator
BaseAnnotator.BaseAnnotator --+
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ZapAnnotator
Collect the results calculated by the Zap solvation module for the
input OEMolBase. Assumes the molecule's atoms are already in sensible
positions for determining solvation area, etc.
Exception will be raised if external zap_solv_1 call has an error.
To produce zap_solv1 executable, download the library file (RedHat
Linux 8 version) and the example source code from OpenEye. Gunzip and
tar -xvf these files to the same directory. Edit the Makefile to use
"gcc" instead of "cc" and then you should be able to
just run "make" to produce all of the relevant executables,
particularly zap_solv1
>>> annotator = ZapAnnotator();
>>> for value in callBySmiles( annotator, "CC(N)O"):
... print value;
-1e-06
111.375832
2.784395
0.0
>>> for value in callBySmiles( annotator, "CC1NCOCO1"):
... print value;
-1e-06
50.575081
1.264376
0.0
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__init__(self,
specificCols=None)
Constructor should setup temp file to save mol2 file to input into
zap program |
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__del__(self)
Destructor should get rid of the temp file |
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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:
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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