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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…
LlamaIndex is a data framework for your LLM applications
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.
🟠 A study guide to learn about Graph Neural Networks (GNNs)
lmmpf / PyAutoFEP
Forked from luancarvalhomartins/PyAutoFEPPyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
Accurate prediction of protein pKa with representation learning
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…
Recycle bin for Linux terminal written by Anji Babu Kapakayala.
pepy is a site to get statistics information about any Python package.
slides and notebooks about statistics
Program for robust fitting of bonded Molecular Mechanics parameters
A Python library for structural cheminformatics
A powerful and flexible machine learning platform for drug discovery
GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)
C-library for calculating Solvent Accessible Surface Areas
Ligand-Receptor docking with AutoDock Vina
Cloud-based molecular simulations for everyone
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
RDKit related blog posts, notebooks, and data.
The interactive graphing library for Python ✨ This project now includes Plotly Express!
Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
Python implementation of the multistate Bennett acceptance ratio (MBAR)