michellab / freenrgworkflows

Software for automated processing of alchemical free energy calculations

michellab/freenrgworkflows Issues

Small changes in relative binding free energies depending on the chosen reference ligand
Closed 3 years ago11
Clarification on uncertainty estimates for dataset metrics
Updated 5 years ago15
Divide by zero error if network is perfect
Closed 5 years ago4
plotter has issues with x and y label and dockstrings
Closed 5 years ago1
Typo in script
Closed 5 years ago2
Kendall's Tau Error
Closed 6 years ago3
autogenerate ipython notebook
Closed 6 years ago1
tests for experiments
Closed 7 years ago1
tests for plotting
Updated 7 years ago
Python 2 and 3 compatibility
Closed 7 years ago1
Automatic binding mode selection/calculation
Closed 8 years ago1
recognition of different binding modes for same compounds
Closed 8 years ago4
Better formatted print options
Closed 8 years ago4
Create autodoc with sphinx
Updated 8 years ago
Heuristics for selecting number of windows
Updated 8 years ago
fault-tolerance in network analyses
Updated 8 years ago