OpenFreeEnergy / kartograf

This package contains tools for setting up hybrid-topology FE calculations

https://kartograf.readthedocs.io/

OpenFreeEnergy/kartograf Issues

Mapping multimer protein components
Updated a month ago2
fused ring atom mapping/scoring for single/hybrid topology methods
Updated 3 months ago4
problems with pip installation
Updated 5 months ago3
Filter that disallows hybridization changes
Updated 6 months ago1
Disallow mapping of rings with different hybridization
Closed 6 months ago10
filter_atoms_h_only_h_mapped filters even mapped heavy atoms
Closed 6 months ago2
[Branch: Expanding For Multistates] - Value Error - Setting an array with a sequence (Greedy Algorithm)
Updated 6 months ago4
Add Filter for Non-Heavy to Heavy
Closed 8 months ago1
Docs: Fix Docstring search for References
Closed 10 months ago
Docs: Installation
Closed 10 months ago
Docs: write section for atomMapping and Filters
Closed 10 months ago
Docs: write section for atom Scorers
Closed 10 months ago
Docs: write usage example/Tutorial
Closed 10 months ago
Go over docs and improve
Closed 10 months ago
document filter function
Closed 10 months ago
MultiState Enablement
Updated 10 months ago
Docs: write section for atomalignments
Updated 10 months ago
ring filters - make sure the bool flag does what it should!
Closed a year ago
Add cudatoolkit shim to environment.yml
Closed a year ago3
Release Package
Closed 2 years ago5
TODO: Build Atom Mapper Package
Closed 2 years ago