rkakamilan

explainable_qsar

A Binder-compatible repo for explainable QSAR

sanity_check_qsar

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

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

cinnabar

Package for consistent reporting of relative free energy results

deepFMPOv3D

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

DeLinker

DeepRTplus

Deep (Transfer) Learning for Peptide Retention Time Prediction

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

fastbook

Draft of the fastai book

graph_grammar

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

Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.

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"

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

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

rags

Build ChatGPT over your data, all with natural language

RELATION

SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

SPDRank

Learning-to-Rank Technique based on Ignoring Meaningless Ranking Orders between Compounds

SyntaLinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

test_autogluon

A binder compatible repo for testing autogluon

test_cleanlab

Test investigations of cleanlab

Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program