rdkit.ML.CompositeRun module

contains a class to store parameters for and results from Composite building

class rdkit.ML.CompositeRun.CompositeRun

Bases: object

class to store parameters for and results from Composite building

This class has a default set of fields which are added to the database.

By default these fields are stored in a tuple, so they are immutable. This

is probably what you want.

GetDataSet(**kwargs)

Returns a MLDataSet pulled from a database using our stored values.

GetDataSetInfo(**kwargs)

Returns a MLDataSet pulled from a database using our stored values.

Store(db='models.gdb', table='results', user='sysdba', password='masterkey')

adds the result to a database

Arguments

• db: name of the database to use
• table: name of the table to use
• user&password: connection information

fields = (('rundate', 'varchar(32)'), ('dbName', 'varchar(200)'), ('dbWhat', 'varchar(200)'), ('dbWhere', 'varchar(200)'), ('dbJoin', 'varchar(200)'), ('tableName', 'varchar(80)'), ('note', 'varchar(120)'), ('shuffled', 'smallint'), ('randomized', 'smallint'), ('overall_error', 'float'), ('holdout_error', 'float'), ('overall_fraction_dropped', 'float'), ('holdout_fraction_dropped', 'float'), ('overall_correct_conf', 'float'), ('overall_incorrect_conf', 'float'), ('holdout_correct_conf', 'float'), ('holdout_incorrect_conf', 'float'), ('overall_result_matrix', 'varchar(256)'), ('holdout_result_matrix', 'varchar(256)'), ('threshold', 'float'), ('splitFrac', 'float'), ('filterFrac', 'float'), ('filterVal', 'float'), ('modelFilterVal', 'float'), ('modelFilterFrac', 'float'), ('nModels', 'int'), ('limitDepth', 'int'), ('bayesModels', 'int'), ('qBoundCount', 'varchar(3000)'), ('activityBoundsVals', 'varchar(200)'), ('cmd', 'varchar(500)'), ('model', 'blob'))

rdkit.ML.CompositeRun.SetDefaults(runDetails)

initializes a details object with default values

Arguments

• details: (optional) a _CompositeRun.CompositeRun_ object. If this is not provided, the global _runDetails will be used.

Returns

the initialized _CompositeRun_ object.