Hugo MacDermott-Opeskin's repositories
minimal_molview
Render PDB files to viewable HTML with 3DMol
MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
distopia
trying out SSE instructions for faster distance calculations
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
asapdiscovery-feedstock
A conda-smithy repository for asapdiscovery.
cbang
C! (cbang) is a library of cross-platform C++ utilities.
conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
crem
CReM: chemically reasonable mutations framework
dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
dgl-feedstock
A conda-smithy repository for dgl.
distopia-feedstock
A conda-smithy repository for distopia.
drug-gym
Reinforcement learning environments for drug discovery
example_commit_workflow
Example minimal repo that runs a script and commits result to the repository
gufe
grand unified free energy by OpenFE
HIP
HIP: C++ Heterogeneous-Compute Interface for Portability
MDAKits
The MDAnalysis Toolkits Registry
mdanalysis-feedstock
A conda-smithy repository for mdanalysis.
molbloom
Molecular bloom filter tool
mtenn
Modular Training and Evaluation of Neural Networks
Obfuscate
Guaranteed compile-time string literal obfuscation header-only library for C++14
openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
pygifsicle
Python package wrapping the gifsicle library for editing and optimizing gifs.
pytorch_geometric-feedstock
A conda-smithy repository for pytorch_geometric.
solvation-analysis
A set of functions and analysis classes for solvation structure analysis
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks