Prepare Molecules in a CSV File for Gigadock and FastROCS

Context

The Prepare Giga Collections Floe accepts as input CSV files containing SMILES, along with many other standard molecular formats. However, the Prepare Giga Collections Floe cannot automatically determine which column in a CSV file should be used as the molecule title. This How-to Guide contains two procedures, one for identifying the title column in the CSV file and the second for telling the Prepare Giga Collections Floe not to set the title of the prepared molecules.

Procedure 1: Identify the Title Column

  1. Open the Job Form for the Prepare Giga Collections Floe and fill out the parameters normally, but do not launch the job.

    See also

    Prepare Vendor Database for Gigadock and FastROCS Tutorial

  2. Set the following additional parameter.

    • Format Specific Settings

      • Mol Title Field: The name of the CSV column to use as the molecule title.

    Note

    To see a list of the column names in the CSV, follow Procedure 2 below, but set the Dry Run flag to On when you run the job. A floe report will be created that lists the names of all the columns present in the input file(s).

  3. Launch the job.

Procedure 2: Prepare the Molecules Without Titles

  1. Open the Job Form for the Prepare Giga Collections Floe and fill out the parameters normally, but do not launch the job.

    See also

    Prepare Vendor Database for Gigadock and FastROCS Tutorial

  2. Set the following parameter.

    • Options

      • Allow Empty Titles: On

  3. Launch the job.

Warning

If you use this procedure, the molecules in the prepared collections will have no titles.