Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows

WebGL accelerated JavaScript molecular graphics library

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

OFFICIAL: AnteChamber PYthon Parser interfacE

Training and prediction scripts for Chemprop models trained on ADMET datasets

Atoms In Molecules Neural Network Potential

A tool for retrosynthetic planning

Tools to train synthesis prediction models

ai_in_chemistry_workshop

the simple alchemistry library

All Algorithms implemented in Python

Open source code for AlphaFold.

(Linux) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Collecting AMP MIC data from different sources, then running a GAN to output promising sequences

there is a Vina batch script in there that might be interesting

Course materials for "Applied AI for Materials Science and Engineering"

Argenomic is an illumination algorithm for optimization of small organic molecules.

Calculation of interatomic interactions in molecular structures

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

Software package for computer aided synthesis planning

Atom-in-SMILES tokenizer for SMILES strings.

Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning