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LlamaIndex is a data framework for your LLM applications
The interactive graphing library for Python ✨ This project now includes Plotly Express!
An Electron & Vue.js quick start boilerplate with vue-cli scaffolding, common Vue plugins, electron-packager/electron-builder, unit/e2e testing, vue-devtools, and webpack.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
OpenMM is a toolkit for molecular simulation using high performance GPU code.
A powerful and flexible machine learning platform for drug discovery
MDAnalysis is a Python library to analyze molecular dynamics simulations.
🟠 A study guide to learn about Graph Neural Networks (GNNs)
pepy is a site to get statistics information about any Python package.
Parameter/topology editor and molecular simulator
Cloud-based molecular simulations for everyone
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
Python implementation of the multistate Bennett acceptance ratio (MBAR)
RDKit related blog posts, notebooks, and data.
C-library for calculating Solvent Accessible Surface Areas
A Python library for structural cheminformatics
lmmpf / PyAutoFEP
Forked from luancarvalhomartins/PyAutoFEPPyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
Accurate prediction of protein pKa with representation learning
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, accessible, and modular open-source program for enumerating sma…
GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)
Program for robust fitting of bonded Molecular Mechanics parameters