Model object to build to define search criteria for chemicals.
For similarity searches, should have OEBaseMol objects in the
similarMols list. Furthermore, similarity search options should be set as
"FloatData" on the molecules. For example, to set the alpha /
beta parameters for super vs. sub-structure searches, do the following
first, or else default values will be assumed:
from Const import ALPHA, BETA, WEIGHT; mol.SetFloatData(ALPHA, 0.9);
mol.SetFloatData(BETA, 0.1);
Rather than having multiple options for search by can_smiles,
chemical_id, etc. just build a list of "discreteCriteria" and
have the user supply the name of the column to compare against and a list
of values to expect. Likewise, rather than separate options for searching
by logp, num_heavy_atoms, etc., just build a list of
"rangeCriteria" and have the user supply the name of the column
and the boundary values to expect.
|
|
|
|
|
addSimilarMol(self,
mol,
alpha=1.0,
beta=1.0,
weight=1.0)
Convenience function to specify similar molecule parameters |
|
|
|
|
addSimilarMolBySmiles(self,
smiles,
alpha=1.0,
beta=1.0,
weight=1.0)
Convenience function to specify molecule by SMILES |
|
|
|
|
setTextCriteria(self,
textValue,
field)
Search by text criteria. |
|
|
|
|
|
|
|
addDiscreteCriteria(self,
column,
valueList)
Tell search to find rows where the named column has values in the
provided value list. |
|
|
|
|
popDiscreteCriteria(self)
Remove the last discrete criteria specified, and return the
respective tuple. |
|
|
|
|
iterDiscreteCriteria(self)
Return iterator over discrete criteria tuples |
|
|
|
|
addRangeCriteria(self,
column,
minValue,
maxValue)
Tell search to find rows where the named column has values >=
the minValue and <= the maxValue. |
|
|
|
|
iterRangeCriteria(self)
Return iterator over range criteria tuples |
|
|