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aizynthfinder

A tool for retrosynthetic planning

alphafold

Open source code for AlphaFold.

bbar

Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)

ch485---artificial-intelligence-and-chemistry

CH485 - Artificial Intelligence and Chemistry

chemge

Population-based De Novo Molecule Generation, Using Grammatical Evolution

chemplot

A python package for chemical space visualization.

cvae

github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"

dd_protocol

Official repository for the Deep Docking protocol

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

deepfmpov3d

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

deepneuralnet-qsar

deltavina

DeltaVina scoring function

dockstring

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

dti_pdbbind

esp_dnn

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

espsim

Scoring of shape and ESP similarity with RDKit

fast

Fusion models for Atomic and molecular STructures (FAST)

flinux

Foreign LINUX - Run unmodified Linux applications inside Windows.

ggm

graph generative model for molecule

graphinvent

Graph neural networks for molecular design.

handson-ml2

핸즈온 머신러닝 2/E의 주피터 노트북

ibm3202

Google Colab Tutorials for IBM3202

idock

idock is a multithreaded virtual screening tool for flexible ligand docking for computational drug discovery.

labodock

LABODOCK: A Colab-Based Molecular Docking Tools

laidd2023

ligan

Deep generative models of 3D grids for structure-based drug discovery

meeko

Interfacing RDKit and AutoDock

pignet

PIGNet source code

pignet2

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials