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YT's repositories

A PyMOL plugin for visualizing vibrations in molecules and solids

Language:PythonBSD-2-Clause37 5 2

calculate chemical bond strength in solids, surfaces and molecules

Language:Python21 10

scripts to interface TorchANI to Gaussian package

Language:Python2 2 1

Language:Python1 10

PyMOL plugin to modify molecular structure via turnstile rotation

Language:PythonBSD-2-Clause1 10

Input files for the protein-ligand benchmark performed with the Alchemical Transfer Method (ATM)

Language:RMIT000

remaking OpenMM forces with Custom*Forces

Language:PythonGPL-3.0000

rdkit总结与实践

Language:Jupyter Notebook000

cpp tutorial files

Language:C++020

a test sphinx project

Language:JavaScript010

RAG-IF (RNA Inverse Folding based on RNA-As-Graph Framework) code repository

Language:Python000

Adaptive landscape flattening scripts for MSLD

MIT000

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

Language:PythonNOASSERTION000

RDKit related blog posts, notebooks, and data.

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a unified interface for molecular harmonic vibrational frequency calculations

Language:FortranMIT010