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auto3d_pkg

bat.py

A fully automated python tool for high-performance absolute binding free energy calculations

bitenet

Spatiotemporal identification of druggable binding sites using deep learning

bridge

PyMol plugin for hydrogen bond and water wire analysis of crystal structures and MD simulations.

commonnnclustering

correlationplus

A Python package to calculate, visualize and analyze correlation maps of proteins.

cps

Command Processor Scheduler

deepbsp

Deep Binding Structure RMSD Prediction

deepl-chrome-extension

DeepL(https://www.deepl.com/translator) による翻訳を手軽にする拡張機能

delinker

dlpacker

DLPacker

dpam

A domain parser for Alphafold models

empathes

espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

exprorer_msmd

MSMD (mixed-solvent molecular dynamics) engine and analysis tools

fermi.jl

Fermi quantum chemistry program

fmoe

FMO utilities for MOE

freesasa

C-library for calculating Solvent Accessible Surface Areas

gmx-polymer-tools

Perl scripts for polymer modeling using GROMACS

gpt4pdb

gr-predictor

gromacs-input-files

GROMACS input files

gvp

hmm_tutorials

Hands-on tutorials for Markov state modeling of MD and EXP data

hppncolor

htpolynet

Development of High-Throughput Polymer Network Atomistic Simulation

inapy

Introduction to Numerical Analysis for precise computation with Python

introduction-to-monte-carlo

kinfraglib

Kinase-focused fragment library

localcolabfold

ColabFold on your local PC