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/

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

Version History

Version 1 (earliest) Created 10th Apr 2020 at 15:56 by Bert Droesbeke

Added/updated 3 files


Open master df41164
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Additional credit

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

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Views: 1267   Downloads: 53

Created: 10th Apr 2020 at 15:56

Last used: 28th Jun 2022 at 01:34

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Total size: 38.7 KB
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