Stars
MDDG is a lightweight Python code that allows MD trajectories to be visualised in terms of disconnectivity graphs.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Torch-native, batchable, atomistic simulations.
"AI-Trader: Can AI Beat the Market?" Live Trading Bench: https://ai4trade.ai
Application to assign secondary structure to proteins
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Equivariant machine learning interatomic potentials in JAX.
Making Protein folding accessible to all!
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
A Library for Gaussian Processes in Chemistry
Atomistic machine learning models you can use everywhere for everything
Simulation inputs and analysis code for the pre-print titled: "Multiscale model of tautomeric Guanine-Cytosine mutagens in the PcrA Helicase-DNA complex"
ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encoder-decoder Transformer and a Chain-of-Reaction (CoR) notation.
OpenMM tutorial for the MSBS course
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" …
An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
Contrastive Learning-based AnnotatIon for Reaction's EC number
An Industrial-Level Controllable and Efficient Zero-Shot Text-To-Speech System
Python implementation of the nonadiabatic PCET theory
Package that facilitates pulling database entries from KEGG via its REST API
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
High level API for using machine learning models in OpenMM simulations