Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
MIT License
[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language M...
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
Molecular Processing Made Easy.
3D molecular fingerprints
Working with molecular structures in pandas DataFrames
Visualization and editing of periodic molecular structure files.
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICL...
JavaScript port of OpenChemLib
Common Chemical Libraries
Graph-based molecule modeling toolkit for cheminformatics
๐งช๐ ๐. The purpose of the panel-chemistry project is to make it really easy for you to do DATA AN...
WebGL accelerated JavaScript molecular graphics library
An interactive structure/property explorer for materials and molecules
๐ An Ansible playbook that provisions your network with software from GitHub Awesome lists, dev...