Stars
Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Analyzing chemical databases and predicting reaction conditions with cheminformatics
A cheminformatics extension for the SQLAlchemy database toolkit.
A deep learning model for small molecule drug discovery and cheminformatics based on SMILES
A Python library for structural cheminformatics
The Rosetta Bio-macromolecule modeling package.
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
⚗ A package useful for chemistry written in Python
COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
Recognising hand-drawn molecules with neural networks
Convert SMILES to PDF 2D Skeletal Diagrams and back again.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Message Passing Neural Networks for Molecule Property Prediction
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured data
Scikit-learn compatible library for molecular fingerprints
Official Repository for the Uni-Mol Series Methods
A Python package for calculating molecular features
Universal cheminformatics toolkit, utilities and database search tools
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback