schrodinger.utils.pandasutils module

A module which contains functions to convert between Schrodinger project data and a Pandas data frame.

class schrodinger.utils.pandasutils.WhichRows(value)

Bases: enum.Enum

An enumeration.

SELECTED = 1
ALL = 2
class schrodinger.utils.pandasutils.WhichColumns(value)

Bases: enum.Enum

An enumeration.

VISIBLE = 1
ALL = 2
schrodinger.utils.pandasutils.get_data_frame_from_project(pt, which_rows=<WhichRows.ALL: 2>, which_columns=<WhichColumns.ALL: 2>, prop_filter=None, with_rdkit=False, with_smiles=False)

Return a Pandas frame given a Schrodinger project object (as might be returned from maestro.get_project_table()

Parameters
  • pt (project.Project object, already open via Maestro or stand-alone) – Project to convert

  • which_rows (WhichRows (enum)) – Which rows from the project are to be converted (all or selected)

  • which_columns – Which columns from the project are to be converted

  • prop_filter – A regular expression which, if defined, will restrict the properties to datanames which match this expression

  • prop_filter – str

  • with_rdkit (boolean) – A flag which indicates if RdKit MOL objects should be added

Type

which_columns: WhichColumns (enum)

Returns

A Pandas dataframe populated with data from the project

Return type

pandas.DataFrame