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Lammps Input Files ⭐ 181

LAMMPS inputs and data files

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

Moleculemachinelearning ⭐ 117

ChemNet For Molecular Property Prediction

3D molecular fingerprints

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

Dockingpie ⭐ 54

A Consensus Docking Plugin for PyMOL

an integrated tool for molecular docking and virtual screening

Command Line Interactive Periodic Table of Elements in multiple languages

Jupyterlabpymolpysnips ⭐ 14

Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.

Web-first Visualisation platform for Multidimensional Data

E3fp Paper ⭐ 9

3D molecular fingerprints (E3FP) paper repo

Audo4rias ⭐ 6

Software to prepare input for docking, perform docking and molecular analysis

Samsung Ai Challenge For Scientific Discovery ⭐ 6

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures

Library and utilities for training volume estimation models with PyMoVE.

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