Workflow Type: Galaxy
Open
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/
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Inputs
ID | Name | Description | Type |
---|---|---|---|
0_Input Dataset Collection | n/a | n/a |
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1_Input Parameter | n/a | n/a |
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2_Input Dataset | n/a | n/a |
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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
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Creators and Submitter
Creators
Not specifiedAdditional credit
Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft
Submitter
License
Activity
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Created: 10th Apr 2020 at 15:56
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