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47 Open 29 Closed
47 Open 29 Closed
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Issues list

Docs -- examples on running benchmarks with alchemiscale documentation Improvements or additions to documentation
#108 opened Mar 11, 2024 by ijpulidos
1
Error when trying to assign partial charges to the eg5 cofactor using openff-toolkit/openeye am1bccelf10
#107 opened Feb 20, 2024 by hannahbaumann
1
Use OpenEye tools for pose generation/preparation?
#105 opened Nov 28, 2023 by ijpulidos
Ring substituents for some ligands in different orientations, even though same substituent
#104 opened Nov 15, 2023 by hannahbaumann
1
Include data from latest Schrodinger's public dataset
#102 opened Nov 3, 2023 by ijpulidos Release 0.4.0
Questions regarding specific ligands in the PLB
#101 opened Nov 2, 2023 by hannahbaumann
4
Check stability of ligand poses in long MD simulations
#97 opened Aug 14, 2023 by jchodera
Add manually curated transformation network
#96 opened Aug 8, 2023 by ijpulidos Release 0.3.0
doi listed for eg5 ligand data is incorrect
#94 opened Jul 28, 2023 by dkozuch Release 0.3.0
structure of edges yamls
#92 opened Jun 8, 2023 by richardjgowers
2
cMET only has 5 cmpds now
#91 opened Mar 22, 2023 by bcossins
2
Update of README.md Summary needed
#90 opened Feb 17, 2023 by mvkrier
2
For CI, add PDB reading and FF application via OpenMM, ambertools (leap template) for all targets continuous-integration
#89 opened Feb 7, 2023 by dotsdl Release 0.4.0
YAML Schema
#86 opened Dec 12, 2022 by mikemhenry
1
Remove .maegz files from main history, if possible
#85 opened Nov 29, 2022 by dotsdl Release 0.3.0
SHP2 ligands have some suspect conformations
#80 opened Oct 13, 2022 by Yoshanuikabundi
2
Choice of ligands in the repo
#79 opened Oct 12, 2022 by annamherz
Restructure repo with data included within Python package priority-high
#77 opened Oct 12, 2022 by dotsdl Release 0.3.0
1
@dotsdl
Remove cd2_ligs directory and zip file in cdk2?
#74 opened Oct 11, 2022 by IAlibay Release 0.3.0
Investigate clashes
#73 opened Oct 11, 2022 by IAlibay
2
Presence of two PDBs for Thrombin
#71 opened Oct 11, 2022 by IAlibay Release 0.3.0
@bobym
2
Update (or remove?) targets.yaml data file
#70 opened Oct 10, 2022 by ijpulidos Release 0.3.0
@dotsdl
2
Fix Python API, CI, and remove "example" files
#67 opened Oct 10, 2022 by IAlibay
@dotsdl
Document changes to the PLB set
#66 opened Oct 10, 2022 by IAlibay Release 0.3.0
Generate benchmark data
#65 opened Sep 27, 2022 by IAlibay
9 tasks
@ijpulidos @IAlibay
1
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