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Issues list

Put OESzybki back in
#1054 opened May 13, 2024 by hmacdope
Fix embedded HTML view render in doc notebooks
#1053 opened May 13, 2024 by hmacdope
MD GIFs: keep view coordinates when ligand has drifted
#1051 opened May 10, 2024 by JenkeScheen
1
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
Setting SWIGPy objects in VanillaMDSimulator makes it unserializable after being used once.
#1039 opened May 5, 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
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
Add Contributors file
#995 opened Apr 18, 2024 by hmacdope 0.5.0
@hmacdope
[Documentation]: Showcase notebook with highlights
#994 opened Apr 18, 2024 by hmacdope
@hmacdope
asap-docking Type checking in set_SD_data raises an error because we aren't checking that Complexes have ligands in them
#990 opened Apr 17, 2024 by apayne97
1 task
1
2
asap-docking Missing docking result causes a bug bug Something isn't working docking Related to docking parts of the package
#989 opened Apr 17, 2024 by apayne97
1
3
ProTip! Adding no:label will show everything without a label.