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16 Open 10 Closed
16 Open 10 Closed
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Issues list

Allow for active compound retrieval from CHEMBL and other datasets for decoy generation
#18 opened Mar 19, 2024 by Tonylac77 DockM8 V2
@Tonylac77
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 4 tasks
DockM8 V2
@Tonylac77
Implement class structure
#14 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 DockM8 V2
@Tonylac77
Add faster docking methods
#10 opened Mar 13, 2024 by Tonylac77 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
Allow library property prefiltering before docking feature New feature or request
#6 opened Mar 12, 2024 by Tonylac77 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
Implement Python logging instead of custom printlog function feature New feature or request
#1 opened Mar 12, 2024 by Tonylac77
2 tasks
DockM8 V2
@Tonylac77
ProTip! Exclude everything labeled bug with -label:bug.