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Issues list

OpenEye molecule splitting ignores cofactors and small peptides, Issue for NS2B3
#1066 opened May 31, 2024 by hmacdope
1
Improve chain handling to use largest chains and/or best matching chains where chain is not explicitly specified
#1064 opened May 31, 2024 by hmacdope
1
Add configurable option to not write .th files for every training step, or clean them up
#1063 opened May 30, 2024 by hmacdope
@hmacdope
alchemy: create broken on main
#1062 opened May 29, 2024 by JenkeScheen
@jthorton
5
ML: temporal split without date column gives loss error instead of raising keyerror
#1060 opened May 28, 2024 by JenkeScheen
Fix fragalysis download
#1056 opened May 23, 2024 by hmacdope 0.5.0
1
Put OESzybki back in
#1054 opened May 13, 2024 by hmacdope 0.5.0
Fix embedded HTML view render in doc notebooks
#1053 opened May 13, 2024 by hmacdope
asap-alchemy: on interactive DDG plot, show atom mapping of edge on hover
#1047 opened May 9, 2024 by JenkeScheen
@jthorton @JenkeScheen
Allow multiple loss functions enhancement New feature or request ml Issues related to the machine learning parts of this package science For deal with scientific questions
#1044 opened May 6, 2024 by kaminow
@kaminow
Make to_rdkit() option for Target and Complex
#1042 opened May 6, 2024 by hmacdope
Order tutorials in a logical way.
#1041 opened May 6, 2024 by hmacdope
@hmacdope
Remove old genetics CLI once #1038 merged
#1040 opened May 6, 2024 by hmacdope
Info: Upcoming release of openmmforcefields with temporary removal of GAFF support
#1036 opened May 3, 2024 by mattwthompson
1
Add overloads to simulator
#1033 opened May 3, 2024 by hmacdope
Add metadata to dataframe resulting from PDB file render in HTMLVisualizer
#1031 opened May 3, 2024 by hmacdope
asap-modeling | failed de-duplication of multiple ligands from input prep structures protein prep
#1030 opened May 2, 2024 by apayne97
ASAP-Prep: catch radicals
#1026 opened May 1, 2024 by jthorton
Cleanly record failed docking results.
#1022 opened Apr 30, 2024 by hmacdope
Support M1-macos runner
#1015 opened Apr 26, 2024 by hmacdope
1
asap-data | OpenEye Toolkits version 2023.2.3 breaks on lilac
#1010 opened Apr 24, 2024 by apayne97
@ijpulidos @mikemhenry @hmacdope
4
Protein-Prep: Support prep direct from RCSB
#1007 opened Apr 24, 2024 by jthorton 0.5.0
1
[Documentation]: add conda installation instructions to main README
#1004 opened Apr 23, 2024 by apayne97 0.5.0
asap-alchemy : fix protonation edge-case issues
#1003 opened Apr 23, 2024 by JenkeScheen
@jthorton
Fail if --use-only-cache && --pdb-file.
#1002 opened Apr 23, 2024 by hmacdope
ProTip! no:milestone will show everything without a milestone.