leelasd

LigParGen_2.3

LigParGen python package version 2.3 (beta)

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

e3fp

3D molecular fingerprints

openmm_runner

pkasolver

toolkit for prediction pKa values of small molecules via graph convolutional networks

pymol-color-alphafold

PyMOL extension to color AlphaFold structures by confidence (pLDDT).

5minfame

AIMNet2

amazon-sagemaker-examples

Example 📓 Jupyter notebooks that demonstrate how to build, train, and deploy machine learning models using 🧠 Amazon SageMaker.

analog-series

Scripts for breaking down a collection of molecules into analog series, getting R group tables and performing virtual screening. Off-memory and parallel computing approaches are implemented.

BayeshERG

BayeshERG Official Repository

biobox

a toolbox for the manipulation, modelling and analysis of molecular structures

Building-Systems-with-the-ChatGPT-API

Building Systems with the ChatGPT API

chatgpt-prompt-engineering

Jupyter code notebooks of "ChatGPT Prompt Engineering for Developers" by DeepLearning.AI and OpenAI.

cppgd

DeepBioisostere

Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties

eggnet-equivariant-graph-of-graph-neural-network

Few-Shot-Learning-for-Low-Data-Drug-Discovery

Few-shot machine learning for low-data drug discovery.

LangChain-for-LLM-Application-Development

Apply LLMs to your data, build personal assistants, and expand your use of LLMs with agents, chains, and memories.

leelasd

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

openpharmacophore

First steps of an open library to work with pharmacophoric points and pharmacophores.

Physics-aware-Multiplex-GNN

Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"

Prompt-Engineering-Guide

🐙 Guides, papers, lecture, notebooks and resources for prompt engineering

PROTAC-RL

pyscreener

pythonic interface to virtual screening software

roshambo

s4-for-de-novo-drug-design

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

scikit-bio

scikit-bio is an open-source, BSD-licensed, Python package providing data structures, algorithms, and educational resources for bioinformatics.

SynthI

Open-source tool for synthons-based library design.