LAMMPS inputs and data files
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Updated
Apr 2, 2024
LAMMPS inputs and data files
3D molecular fingerprints
This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.
Official github repository of public UnityMol source code releases -- more details at http://unitymol.sourceforge.net
Numerical integration grid for molecules.
A Consensus Docking Plugin for PyMOL
Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
Library of PyMOL Python snippets for Google Colab.
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
⚡ A Molecular State Engine for React
Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
Event Driven Molecular Dynamics Simulation
fractional api base on golang . golang math tools fractional molecular denominator 分数计算 分子 分母 运算
Shell and python scripts for clinical fungal metagenomics
Library and utilities for training volume estimation models with PyMoVE.
First program for a class in molecular modelling (done in june 2016). Its an implementation of simple Molecular Dynamics for atoms with a possibility to choose from different algorithms (Verlet, VelocityVerlet, Leepfrog) and potentials (Lenard-Jones, SoftWall, min-barrier-bin).
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