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aimnet

Atoms In Molecules Neural Network Potential

bionumpy

Python library for array programming on biological datasets. Documentation available at: https://bionumpy.github.io/bionumpy/

chatdrug

ChatGPT for Drug Discovery

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

cinnabar

Package for consistent reporting of relative free energy results

deepfmpov3d

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

deeprtplus

Deep (Transfer) Learning for Peptide Retention Time Prediction

delinker

develop

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

drugdiscovery-tox21

Drug discovery project by making use of the Tox-21 dataset.

elixir-a

explainable_qsar

A Binder-compatible repo for explainable QSAR

fastbook

Draft of the fastai book

graph_grammar

Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"

icml18-jtnn

image-processing-101

Code examples on how to do things with OpenCV on Python

ligdream

Novel molecules from a reference shape!

llm4chem

Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"

molecule_generator

Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)

moltrans

MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

ord-data

Official data repository for the Open Reaction Database

organ

Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models

pythonmachinelearning

Practice and tutorial-style notebooks covering wide variety of machine learning techniques

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

rags

Build ChatGPT over your data, all with natural language

relation

sanity_check_qsar

A Binder-compatible repo for sanity-check for explainable QSAR

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks