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auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

autode

automated reaction profile generation

awesome-python-chemistry

A curated list of Python packages related to chemistry

bayespoly

Bayesian optimization code for Bayesian-Optimization-Assisted Discovery of Stereoselective Aluminum Complexes for Ring-Opening Polymerization of Racemic Lactide.

bigraph

Bipartite-network link prediction in Python

cdkbook

Groovy Cheminformatics with the Chemistry Development Kit

cookiecutter-data-science

A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.

dl-chem-101

Example implementations of common machine learning projects in chemistry.

gptchem

graphmvp

Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)

hydgl

Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.

hypernetx

Python package for hypergraph analysis and visualization.

knowledge_transfer_with_tanimoto_similarity

Code for the paper - Quantifying applicability domain transferability using Tanimoto similarity: a toxicological perspective

lpbycd

Link prediction by community detection

matkg

Code Base for MatKG Dataset paper

mf-nss

ml_qtaim

ostwalprasad.github.io

collection of ML notebooks and blog.

pikachu

Python-based Informatics Kit for Analysing Chemical Units

script_im

Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3

textreact

tmqmg

Repository for the tmQMg dataset files and analysis scripts.

vrai-selectivity

Codes from VRAI-selectivity: calculation of selectivity beyond transition state theory publication [S. Lee and J. M. Goodman, Org. Biomol. Chem., 2021, 19, 3940-3947]