schrodinger.utils.pandasutils module¶
A module which contains functions to convert between Schrodinger project data and a Pandas data frame.
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class
schrodinger.utils.pandasutils.
WhichRows
¶ Bases:
enum.Enum
An enumeration.
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ALL
= 2¶
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SELECTED
= 1¶
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class
schrodinger.utils.pandasutils.
WhichColumns
¶ Bases:
enum.Enum
An enumeration.
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ALL
= 2¶
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VISIBLE
= 1¶
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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