Mateusz Bieniek's repositories
pymol-mdanalysis
Exploratory PyMOL-MDAnalysis molecular visualization system.
absolv_test
Trying out absolv
autodock_vina
A fork of AutoDock Vina (http://vina.scripps.edu). Updated to boost 1.70. Simplified the build process.
fe_input_tests
SOMD and OMMT starting files
fegrow-case-sarscov2-3toR
RBFE input files for the reproduction of the study case sarscov2-3toR in rgroup package.
fegrow-feedstock
A conda-smithy repository for fegrow.
forcebalance
Systematic force field optimization.
freesasa-python
FreeSASA Python Module
gal
Google active learning
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
Protein-ligand-openmm-workflow
Workflow for an MD simulation of a protein-ligand complex in water with openmm
pyDockingOrg
Rewritten version of Matteo Ferla's unofficial python API to SmallWorld
Python_SmallWorld_API
An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
radical.saga
A Light-Weight Access Layer for Distributed Computing Infrastructure and Reference Implementation of the SAGA Python Language Bindings.
somd-rbfe-protocol
Up to date protocol for preparing and running RBFE simulations (Cole's group)
somd_example
Testing virtual sites
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
ties20-feedstock
A conda-smithy repository for ties20.
ties_md-feedstock
A conda-smithy repository for ties_md.