Collection Info

Description

Creates a Floe report describing the contents of a collection of molecules or OERecords

See also

This floe is used in the Prepare Vendor Database for Giga Docking and FastROCS tutorial.

Details

Title : Collection Info
Tags : Large Scale Floes Collections Analysis
Python Name : #09_collection_info

Parameters

Inputs

  • Input Collection Collection to gather info on. This parameter is required unless ‘Input Dataset’ is specified.
    Type : collection_source
    Required : False
    Python Name : input_collection

Inputs: Alternate

  • Input Dataset Dataset to gather info on.
    Type : data_source
    Required : False
    Python Name : input_dataset
  • Input File File to gather info on.
    Type : file_in
    Required : False
    Python Name : input_file

Input Fields

These parameters specify the fields on the input datasets and/or collections these floes read data from. Note that parameters identifying a molecule field are special. If left empty the floe will read the molecule from the primary (i.e., default) molecule field on the input record. The primary molecule of a dataset can be identified in the UI by looking for star on its field badge.

  • Molecule Field (Optional) Specifies the molecule field used to compute molecular properties. Default is the primary molecule field.
    Type : field_parameter::mol
    Required : False
    Python Name : molecule_field_optional
  • FastROCS OEZ Assume that OEZ shards are newer fastROCS shards, which store additional data on the molecules generic data, rather than SD data.If this flag is True SD data from OEZ shards will not be moved to the OEMolRecord, but generic data will. For False the reverse is true.
    Type : boolean
    Required : False
    Default : False
    Choices :True, False
    Python Name : fastrocs_oez