ROCS, FastROCS - Import Shape Query to Record

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Role-based/Computational Chemist

  • Product-based/ROCS

  • Product-based/FastROCS

  • Task-based/Data Science/Conversion

  • Task-based/Virtual Screening - Ligand-Based

  • Solution-based/Small Molecule Lead-opt/3D Similarity

Description

This Floe reads a shape query from a file and outputs it to a dataset.

Titles of required parameters (promoted names)

  • File to use as input (file) type: file_in: The file to read from in binary mode
  • Output Dataset (data_out) type: dataset_out: Output dataset of successful calculations
    Default: Output for ROCS, FastROCS - Import Shape Query to Record
  • Failed Dataset (data_out) type: dataset_out: Output dataset of failed calculations.
    Default: Failed Output for ROCS, FastROCS - Import Shape Query to Record