LaYeqa's repositories
apbs
Software for biomolecular electrostatics and solvation calculations
apbs-aws
APBS in an AWS environment
apbs-web
APBS web interface
ChemGE
Population-based De Novo Molecule Generation, Using Grammatical Evolution
chemical-roles
Curation of mechanistic relations from roles in ChEBI and MeSH
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
depict
SMILES Depiction Generator
exiftool
ExifTool meta information reader/writer
fragmenter
Fragment molecules for quantum mechanics torsion scans
geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
go2pdb
Extract PDB entries annotated with specific GO codes
liGAN
Deep generative models for structure-based drug discovery
node-tap
Test Anything Protocol tools for node
nwchem
NWChem: Open Source High-Performance Computational Chemistry
openff-system
A molecular system object from the Open Force Field Initiative
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
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
osmolytes
This code attempts to predict the influence of osmolytes on protein stability
pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PLBenchmarks
Protein-Ligand Benchmark Dataset for Free Energy Calculations
pykeen
🤖 A Python library for learning and evaluating knowledge graph embeddings
QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
QCFractal
A distributed compute and database platform for quantum chemistry.
respyte
Implementation of open-source version of RESP method
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
starter-academic
🎓 Easily create a beautiful academic résumé or educational website using Hugo, GitHub, and Netlify
vscode-standard
VS Code extension for JavaScript Standard Style (`standard`) with automatic fixing
WALKOFF
A flexible, easy to use, automation framework allowing users to integrate their capabilities and devices to cut through the repetitive, tedious tasks slowing them down. #nsacyber
zstd
Zstandard - Fast real-time compression algorithm