Prepare Molecules in a CSV File for GigaDocking and FastROCS

Context

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

Procedure 1 : Identify the title column

Open the Prepare Giga Collections job launch form and fill out the parameters normally but do not launch the job.

See also

Prepare Vendor Database for Giga Docking and FastROCS
Set the following additional parameter
- Promoted Parameters
  - Options
    
    Mol Title Field : <name of the CSV column to use as the molecule title>
    
    Note
    
    To see a list of the column names in the CVS 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 named of all the columns present in the input file(s).
Launch the Job

Procedure 2 : Prepare the molecules without titles

Open the Prepare Giga Collections job launch form and fill out the parameters normally but do not launch the job.

See also

Prepare Vendor Database for Giga Docking and FastROCS
Set the following parameter
- Promoted Parameters
  - Options
    - Allow Empty Titles : On
Launch the Job

Warning

Using this procedure the molecules in the prepared collections will have no titles.