Add CMAP parameters into common AMBER prmtop file

Generative Deep Learning for Molecules

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26…

Random Acceleration Molecular Dynamics in GROMACS

Biobb_amber is a BioBB category for AMBER MD package.

Official repository for the Boltz-1 biomolecular interaction model

The free and open source API to generate memes.

Fast electromagnetic solver (FDTD) at scale.

A package of tools for automating the file preparation for the LAMMPS fix bond/react.

a new tool for specific ligand’s family pocket discovery

Molecular Set Representation Learning

molSimplify code

Code implementation of PolyCL

Message Passing Neural Networks for Molecule Property Prediction

Denoising diffusion probabilistic models for replica exchange

G-SchNet extension for SchNetPack

SchNetPack - Deep Neural Networks for Atomistic Systems

Completely free and open-source human-like Instagram bot. Powered by UIAutomator2 and compatible with basically any Android device 5.0+ that can run Instagram - real or emulated.

Graphormer is a general-purpose deep learning backbone for molecular modeling.

Message Passing Neural Networks for Molecule Property Prediction

A course in chemometric (data) carpentry.

Chemometric analysis methods implemented in python

Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Graph based ligand-domain interaction database for exploring and mining domain-cognate ligand interactions.