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21 Open 16 Closed
21 Open 16 Closed
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Issues list

Add ability to generate protein conformational ensemble automatically feature New feature or request
#65 opened Sep 7, 2024 by Tonylac77
1 of 2 tasks
@Tonylac77
LigGrep Implementation feature New feature or request
#62 opened Aug 23, 2024 by HiteSit
@Tonylac77
DockM8 Scoring function for Thomson Sampling routine feature New feature or request
#61 opened Aug 23, 2024 by HiteSit
@Tonylac77
MMPBSA / MMGBSA Rescoring feature New feature or request
#60 opened Aug 22, 2024 by HiteSit
@Tonylac77
Improve software installation using Python scripts improvement Improvement that is not a new feature
#55 opened Jul 16, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Add new pose selection algorithms feature New feature or request
#42 opened May 25, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Allow for active compound retrieval from CHEMBL and other datasets for decoy generation
#18 opened Mar 19, 2024 by Tonylac77 DockM8 V2
@Tonylac77
1
Improve conformer generation feature New feature or request
#17 opened Mar 18, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Add better reporting after docking run feature New feature or request
#16 opened Mar 18, 2024 by Tonylac77
4 tasks
DockM8 V2
@Tonylac77
Improve docking pose post processing and filtering feature New feature or request
#15 opened Mar 18, 2024 by Tonylac77
1 of 7 tasks
DockM8 V2
@Tonylac77
Implement class structure
#14 opened Mar 16, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Add new binding site detection options feature New feature or request
#13 opened Mar 16, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Implement New scoring functions feature New feature or request
#11 opened Mar 13, 2024 by Tonylac77
5 of 8 tasks
DockM8 V2
@Tonylac77
Add faster docking methods
#10 opened Mar 13, 2024 by Tonylac77
3 of 6 tasks
DockM8 V2
@Tonylac77
Implement PyPackIT as a package manager feature New feature or request
#9 opened Mar 12, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Implement Pytest testing framework feature New feature or request
#8 opened Mar 12, 2024 by Tonylac77
11 of 15 tasks
DockM8 V2
@Tonylac77
Implement Active learning for docking score prediction feature New feature or request
#7 opened Mar 12, 2024 by Tonylac77
3 tasks
DockM8 V2
@Tonylac77
Add ability to perform LBVS before docking feature New feature or request
#5 opened Mar 12, 2024 by Tonylac77
7 tasks
DockM8 V2
@Tonylac77
Use database for handling molecule and avoiding repeat calculations feature New feature or request
#4 opened Mar 12, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Add automatic protein structure retrieval using UniProt ID and PDBminer feature New feature or request
#3 opened Mar 12, 2024 by Tonylac77 DockM8 V2
@Tonylac77
Create conda package feature New feature or request
#2 opened Mar 12, 2024 by Tonylac77 DockM8 V2
@Tonylac77
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