Releases: wolberlab/OpenMMDL
Releases · wolberlab/OpenMMDL
0.9.2.4
Final fix for correct version for conda-forge
What's Changed
- Update _version.py by @talagayev in #107
Full Changelog: 0.9.2.3...0.9.2.4
0.9.2.1
Hotfix patch.
Fixes errors during installation with python 3.11
and python 3.12
What's Changed
- Numpy upgrade by @talagayev in #101
Full Changelog: 0.9.2...0.9.2.1
v.0.9.2
What's Changed
- add flag for figure type selection default png by @NDoering99 in #80
- fix some tests by @NDoering99 in #83
- fix testcase errors by @NDoering99 in #88
- Update README.md by @NDoering99 in #90
- Update openmmdl_analysis.rst by @NDoering99 in #91
Full Changelog: Release...0.9.2
v.0.9.1
First OpenMMDL release contains:
- OpenMMDL Setup: web page for setting up protein-ligand OpenMM MD simulations
- OpenMMDL Simulation: script for MD Simulation performance with further postprocessing
- OpenMMDL Analysis: Analysis of protein ligand interactions during the simulation with interaction fingerprint generation and display of the interactions and most prominent binding modes.
VT