Related Issues (20)
- Add faster docking methods
- Implement New scoring functions
- Add new binding site detection options
- Implement class structure
- Improve docking pose post processing and filtering
- Add better reporting after docking run
- Allow for active compound retrieval from CHEMBL and other datasets for decoy generation
- Split docking scripts so that each program has it's own script
- GypsumDL adds an extra molecule to the final_library.sdf file to store its parameters, remove that
- Split pocket finding scripts and add pocket_finding folder
- Reorganise library preparation scripts into a folder
- Implement pdb fixer in protein preparation
- Use config file instead off a long list of arguments for dockm8.py
- Fix docking generating incorrect number of poses
- Fix library preparation missing compounds
- Allow library property prefiltering before docking
- Implement Active learning for docking score prediction
- Implement Pytest testing framework
- Implement PyPackIT as a package manager
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from dockm8.