Research Object Crate for Cheminformatics - Filter results

Original URL: https://workflowhub.eu/workflows/17/ro_crate?version=1

This workflow combines SDF files from all fragments into a single dataset and filters to include only the lowest (best) scoring pose for each compound. This file of optimal poses for all ligands is used to compare to a database of Enamine and Chemspace compounds to select the best scoring 500 matches. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Author
Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft
License
MIT

Contents

Main Workflow: Cheminformatics - Filter results
Size: 21903 bytes
Main Workflow Diagram: Cheminformatics-5-Filter_results.svg
Size: 12188 bytes
Main Workflow Description: Cheminformatics-5-Filter_results.cwl
Size: 5540 bytes