BonilKoo

esm

AlphaFold3

Open source implementation of AlphaFold3

papers-for-molecular-design-using-DL

List of Molecular and Material design using Generative AI and Deep Learning

RoseTTAFold-All-Atom

gnina

A deep learning framework for molecular docking

AutoDock-Vina

AutoDock Vina

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

ProLIF

Interaction Fingerprints for protein-ligand complexes and more

rf_diffusion_all_atom

Public RFDiffusionAA repo

ibm3202

Google Colab Tutorials for IBM3202

CARD

Official PyTorch implementation for the paper "CARD: Classification and Regression Diffusion Models"

gReLU

gReLU is a python library to train, interpret, and apply deep learning models to DNA sequences.

CBGBench

Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

BAT.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

plinder

Protein Ligand INteraction Dataset and Evaluation Resource

memote

memote – the genome-scale metabolic model test suite

huggingmolecules

reduce

Reduce - tool for adding and correcting hydrogens in PDB files

BFEE2

binding free energy estimator 2

awesome-AI4MolConformation-MD

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

admet_ai

Training and prediction scripts for Chemprop models trained on ADMET datasets

PINNACLE

Contextual AI models for single-cell protein biology

EquiScore

metis

Python-based GUI to collect Feedback of Chemist in Molecules

recount3

Explore and download data from the recount3 project

DiffDec

awesome-BioMolFold

RNA, mRNA, DNA, Peptide, Protein, Antibody and Complex | Folding

ML2ClinicalTrials

gemmapy

GOODHSE

[CVPR 2024] Improving out-of-distribution generalization in graphs via hierarchical semantic environments