CTB Workflow
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Download RO-CrateCTB Unittest workflow
Associated Tutorial
This workflows is part of the tutorial CTB Workflow, available in the GTN
Thanks to...
Tutorial Author(s): Simon Bray
Steps
| ID | Name | Description |
|---|---|---|
| 11 | Compound Search | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel/ctb_obgrep/0.1 |
| 13 | Remove duplicated molecules | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel/ctb_remDuplicates/1.0 |
| 19 | Remove counterions and fragments | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel/ctb_remIons/1.0 |
| 2 | Online data | toolshed.g2.bx.psu.edu/repos/bgruening/chemical_data_sources/ctb_online_data_fetch/0.2 |
| 29 | Filter | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel/ctb_filter/1.0 |
| 30 | Compound Convert | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel/ctb_compound_convert/0.1 |
| 31 | Molecules to Fingerprints | toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/0.2.0 |
| 39 | Natural Product | toolshed.g2.bx.psu.edu/repos/bgruening/natural_product_likeness/ctb_np-likeness-calculator/2.1 |
| 40 | Molecules to Fingerprints | toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/0.2.0 |
| 44 | NxN Clustering | toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_nxn_clustering/0.4 |
| 5 | Change Title | toolshed.g2.bx.psu.edu/repos/bgruening/openbabel/ctb_change_title/0.0.1 |
Version History
4.0 (latest) Created 16th Jul 2024 at 14:04 by Helena Rasche
Added/updated 4 files
Open
master85c8a06
6.0 (earliest) Created 25th Jun 2024 at 10:54 by Helena Rasche
Added/updated 4 files
Frozen
6.0c56df59
Creators and Submitter
Views: 633 Downloads: 170
Created: 25th Jun 2024 at 10:54
Last updated: 25th Jun 2024 at 10:54
AttributionsNone
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