Package CHEM :: Package DB :: Module DBPopulator2 :: Class IsomerGenerator

Class IsomerGenerator

BaseDBPopulator.BaseProcessor --+
                                |
                               IsomerGenerator

Run Corina to generate isomers for the current chemical object. Replace the current object's mol attribute with the first isomer retrieved (if available), so it will at least have some 3D coordinate data before running other annotations like Zap solvation. If unsuccessful, add an SD tag annotation to the original mol attribute so other modules can recognize a replacement has NOT occured.

Save the isomer list as an oemolistream in the current object's childData attribute so it can be traversed later without having to re-run Corina.

Instance Methods

[hide private]

__init__(self, conn, tableName, maxIsomers, maxStereocenters)
Default constructor should specify the connection object to the database and name of the table it is meant to affect / relate to, but subclasses may override.

__del__(self)

process(self, parentObj, currObj)

__runCorina(self, mol)

Method Details

[hide private]

init(self, conn, tableName, maxIsomers, maxStereocenters)
(Constructor)

Default constructor should specify the connection object to the database and name of the table it is meant to affect / relate to, but subclasses may override.

Overrides: BaseDBPopulator.BaseProcessor.__init__: (inherited documentation)

process(self, parentObj, currObj)

Overrides: BaseDBPopulator.BaseProcessor.process

Class IsomerGenerator

__init__(self, conn, tableName, maxIsomers, maxStereocenters) (Constructor)

process(self, parentObj, currObj)

init(self, conn, tableName, maxIsomers, maxStereocenters)
(Constructor)