Pinned Repositories
aimg
An image to ANSI color coded text converter
aizynthfinder
A tool for retrosynthetic planning
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
alchemical-setup
amberMDgui
a simple graphical user interface for controlling Amber GPU accelerated molecular dynamics (i.e. pmemd.cuda)
apbs
Software for biomolecular electrostatics and solvation calculations
apbs-aws
APBS in an AWS environment
apbs-rest
Web server and RESTful backend services for APBS and PDB2PQR
DeepPCSite
A protein functional site predictor using point-cloud networks.
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
LaYeqa's Repositories
LaYeqa/apbs
Software for biomolecular electrostatics and solvation calculations
LaYeqa/apbs-aws
APBS in an AWS environment
LaYeqa/apbs-web
APBS web interface
LaYeqa/ChemGE
Population-based De Novo Molecule Generation, Using Grammatical Evolution
LaYeqa/chemical-roles
Curation of mechanistic relations from roles in ChEBI and MeSH
LaYeqa/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
LaYeqa/depict
SMILES Depiction Generator
LaYeqa/exiftool
ExifTool meta information reader/writer
LaYeqa/fragmenter
Fragment molecules for quantum mechanics torsion scans
LaYeqa/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
LaYeqa/go2pdb
Extract PDB entries annotated with specific GO codes
LaYeqa/liGAN
Deep generative models for structure-based drug discovery
LaYeqa/node-tap
Test Anything Protocol tools for node
LaYeqa/nwchem
NWChem: Open Source High-Performance Computational Chemistry
LaYeqa/openff-system
A molecular system object from the Open Force Field Initiative
LaYeqa/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
LaYeqa/openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
LaYeqa/osmolytes
This code attempts to predict the influence of osmolytes on protein stability
LaYeqa/pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
LaYeqa/PLBenchmarks
Protein-Ligand Benchmark Dataset for Free Energy Calculations
LaYeqa/pykeen
🤖 A Python library for learning and evaluating knowledge graph embeddings
LaYeqa/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
LaYeqa/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
LaYeqa/QCFractal
A distributed compute and database platform for quantum chemistry.
LaYeqa/respyte
Implementation of open-source version of RESP method
LaYeqa/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
LaYeqa/starter-academic
🎓 Easily create a beautiful academic résumé or educational website using Hugo, GitHub, and Netlify
LaYeqa/vscode-standard
VS Code extension for JavaScript Standard Style (`standard`) with automatic fixing
LaYeqa/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
LaYeqa/zstd
Zstandard - Fast real-time compression algorithm