Cheminformatics - Filter results
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/

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
11_Sort
12_Cut
13_Remove beginning
14_Select first
15_Filter
3_Change title
4_JQ
5_Collapse Collection
6_Extract values from an SD-file
7_Filter
8_Collapse Collection
9_Datamash
help Creators and Submitter
Creators
  • Tim Dudgeon
  • Simon Bray
  • Gianmauro Cuccuru
  • Björn Grüning
  • Rachael Skyner
  • Jack Scantlebury
  • Susan Leung
  • Frank von Delft
Submitter
License
Activity

Views: 127   Downloads: 5

Created: 10th Apr 2020 at 15:56

Last used: 5th Jul 2020 at 08:24

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