aakognole

Custom_Chatbot--OpenAI

dimorphite_dl

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 small-molecule ionization states.

llama_index

LlamaIndex is a data framework for your LLM applications

electron-vue

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.

chemistry_drawer

Draw molecules with plotly!

GNNs-Recipe

🟠 A study guide to learn about Graph Neural Networks (GNNs)

PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

pKa-ANI

Accurate prediction of protein pKa with representation learning

MultipleComparisons

fpocket

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 extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

RECYCLEBIN_for_Linux

Recycle bin for Linux terminal written by Anji Babu Kapakayala.

pepy

pepy is a site to get statistics information about any Python package.

statistics

slides and notebooks about statistics

lsfitpar

Program for robust fitting of bonded Molecular Mechanics parameters

opencadd

A Python library for structural cheminformatics

torchdrug

A powerful and flexible machine learning platform for drug discovery

RNAmigos

GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)

freesasa

C-library for calculating Solvent Accessible Surface Areas

tutorial-AutoDockVina

Ligand-Receptor docking with AutoDock Vina

making-it-rain

Cloud-based molecular simulations for everyone

annapurna

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

toolset

MMTSB Tool Set

rdkit_blog

RDKit related blog posts, notebooks, and data.

rdkit

The official sources for the RDKit library

plotly.py

The interactive graphing library for Python :sparkles: This project now includes Plotly Express!

RLDOCK

RAVE

Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

amino

Automatic Mutual Information Noise Omission

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)