molecular topic

LAMMPS inputs and data files

simongravelle

3D molecular fingerprints

keiserlab

This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.

napoles-uach

fractional api base on golang . golang math tools fractional molecular denominator 分数计算 分子 分母 运算

xxjwxc

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

affjljoo3581

Command Line Interactive Periodic Table of Elements in multiple languages

thunderpoot

:zap: A Molecular State Engine for React

Omnistac

Numerical integration grid for molecules.

dftlibs

Official github repository of public UnityMol source code releases -- more details at http://unitymol.sourceforge.net

LBT-CNRS

Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]

ZJU-Fangyin