Cheminformatics - Filter results
Version 1

Workflow Type: Galaxy

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/

Click and drag the diagram to pan, double click or use the controls to zoom.

SEEK ID: https://workflowhub.eu/workflows/17?version=1

Inputs

ID	Name	Description	Type
0_Input Dataset Collection	n/a	n/a	File
1_Input Parameter	n/a	n/a	integer
2_Input Dataset	n/a	n/a	File

Steps

ID	Name	Description
10_Join	n/a	n/a
11_Sort	n/a	n/a
12_Cut	n/a	n/a
13_Remove beginning	n/a	n/a
14_Select first	n/a	n/a
15_Filter	n/a	n/a
3_Change title	n/a	n/a
4_JQ	n/a	n/a
5_Collapse Collection	n/a	n/a
6_Extract values from an SD-file	n/a	n/a
7_Filter	n/a	n/a
8_Collapse Collection	n/a	n/a
9_Datamash	n/a	n/a