Message Passing Neural Networks for Molecule Property Prediction
-
Updated
May 24, 2024 - Python
Message Passing Neural Networks for Molecule Property Prediction
Python version of the amazing Reaction Mechanism Generator (RMG).
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Automatically extract chemical information from scientific documents
Python wrapper for the PubChem PUG REST API.
Manipulating VASP files with Python.
Official Python client for accessing ChEMBL API
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Quantum chemistry program executor and IO standardizer (QCSchema).
⚗ A package useful for chemistry written in Python
Tensorflow + Molecules = TensorMol
Periodic table, physical constants, and molecule parsing for quantum chemistry.
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
An application based on Python and designed as a solution for geology related daily work.
ANI-1 neural net potential with python interface (ASE)
OPEM (Open Source PEM Fuel Cell Simulation Tool)
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
Molecule Validation and Standardization
Add a description, image, and links to the chemistry topic page so that developers can more easily learn about it.
To associate your repository with the chemistry topic, visit your repo's landing page and select "manage topics."