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Pull requests list

Add files for constrained conformer generation for synthetic enumerations
#1 by jchodera was merged Jul 27, 2020 Loading… updated Jul 27, 2020
Add boronic ester and primary amine enumerations of x10789 in neutral and thiolate forms
#2 by jchodera was merged Jul 27, 2020 Loading… updated Jul 27, 2020
Add backwards transformations for sprint 1
#3 by jchodera was merged Jul 29, 2020 Loading… updated Jul 29, 2020
Add fast grant sentinel cases for retrospective benchmarking
#7 by jchodera was merged Aug 10, 2020 Loading… updated Aug 11, 2020
@hannahbrucemacdonald
Retrospective aminopyridines from Matt
#6 by jchodera was merged Aug 4, 2020 Loading… updated Aug 11, 2020
1
Add retrospective aminopyridine series
#4 by jchodera was merged Jul 30, 2020 Loading… updated Aug 11, 2020
[WIP] Add nucleophilic displacement enumeration series
#5 by jchodera was merged Aug 4, 2020 Loading… updated Aug 11, 2020
1 task
Add 3-aminopyridine designs (RAL-THA-6b94ceba) from Ralph
#8 by jchodera was merged Aug 13, 2020 Loading… updated Aug 13, 2020
Add remaining sprint 1 sets (EDG-MED-0da5ad92, RAL-THA-6b94ceba) and sprint 2 (nucleophilic displacement)
#10 by hannahbrucemacdonald was merged Aug 17, 2020 Loading… updated Aug 17, 2020
Adding results for sprint 2
#13 by hannahbrucemacdonald was merged Aug 26, 2020 Loading… updated Aug 31, 2020
3
Sprint 3: Add benzotriazoles
#12 by jchodera was merged Sep 6, 2020 Loading… updated Sep 6, 2020
[READY] Adding eighth Notes column to CSV
#16 by hannahbrucemacdonald was merged Aug 31, 2020 Loading… updated Sep 6, 2020
2
Fix error in create-json.py (and nucleophilic replacement set) where first ligand was skipped
#11 by jchodera was merged Aug 18, 2020 Loading… updated Sep 6, 2020
Move sprint-2 results to subdirectory of sprint-2/
#17 by jchodera was merged Sep 6, 2020 Loading… updated Sep 6, 2020
Automate setup of X-ray fragment structures for FAH
#14 by jchodera was merged Sep 8, 2020 Loading… updated Sep 8, 2020
1
Add scripts to set up simulations of DiamondMX/XChem structures on Folding@home
#21 by jchodera was merged Nov 4, 2020 Loading… updated Nov 4, 2020
Sprint 5
#20 by jchodera was merged Feb 21, 2021 Loading… updated Feb 21, 2021
1
Addign Sprint 5 1/2 (sprint-5-dimer)
#24 by jchodera was merged Feb 21, 2021 Loading… updated Feb 21, 2021
Sprint 11 and 11A
#25 by jchodera was merged Jan 16, 2022 Loading… updated Jan 16, 2022
Add Sprint 12 setup files
#26 by jchodera was merged Feb 25, 2022 Loading… updated Feb 25, 2022
Minor updates for Sprint 12
#27 by jchodera was merged Feb 25, 2022 Loading… updated Feb 25, 2022
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