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ANARCI-PYT3

A modified version of ANARCI (http://opig.stats.ox.ac.uk/webapps/sabdab-sabpred/ANARCI.php) compatible to Python3

3D-Generative-SBDD

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

ASE_ANI

ANI-1 neural net potential with python interface (ASE)

AttentiveFP

autokeras

accessible AutoML for deep learning.

decagon

Graph convolutional neural network for multirelational link prediction

DeeplyTough

DMS_opt

ESP_DNN

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

evolute

Evolutionary algorithm toolbox

GENTRL

Generative Tensorial Reinforcement Learning (GENTRL) model

GeoPPI

gnina

A deep learning framework for molecular docking

google-research

Google AI Research

guacamol

Benchmarks for generative chemistry

icml18-jtnn-py3.6.7-pytorch1.0-rdkit-2018.09

Implementation of JTVAE using Python 3.6.7, PyTorch 1.0 & Rdkit 2018.09

ligdream

Novel molecules from a reference shape!

LSTM_Chem

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

LSTM_peptides

Long short-term memory recurrent neural networks for learning peptide and protein sequences to later design new, similar examples.

magnet

Deep Learning Projects that Build Themselves

MATHLA

A robust framework for HLA-peptide binding pre-diction integrating bidirectional LSTM and multiple head attention mechanism.

molecule_generator

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

MolEvol

Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"

moses

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

multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

pyMDmix

ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

rl_graph_generation

V-SYNTHES