rdkit.ML.CompositeRun module — The RDKit 2016.09.1 documentation

# 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.