qize Goto Github PK

7z

7-Zip Official Chinese Simplified Git Repository (Homepage and 7z Extra package)

acpype

A tool based in Python to use Antechamber to generate topologies for chemical compounds and to interface with others python applications like CCPN or ARIA.

aima-python

Python implementation of algorithms from Russell And Norvig's "Artificial Intelligence - A Modern Approach"

amber-dyes

AMBER DYES Force Field

apbs-pdb2pqr

APBS and PDB2PQR software

aria2

aria2 is a lightweight multi-protocol & multi-source, cross platform download utility operated in command-line. It supports HTTP/HTTPS, FTP, SFTP, BitTorrent and Metalink.

arl-upper

autodock-gpu

AutoDock for GPUs and other accelerators

autodock-vina

AutoDock Vina

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

bat

A cat(1) clone with wings.

blindwatermark

使用盲水印保护创作者的知识产权using invisible watermark to protect creator's intellectual property

cdk

The Chemistry Development Kit

cefine

commandline define

cgnet

learning coarse-grained force fields

chemfiles.f03

Fortran binding to chemfiles

chemicals

chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)

chemlib

🧪 A comprehensive chemistry library for Python.

chemparam

Automate force matching for legacy forcefields

chemprop

Message Passing Neural Networks for Molecule Property Prediction

compute_pka

Computes apparent pKa values from QM dat

cosmosac

A Benchmark Implementation of COSMO-SAC

cpp_primer_practice

搞定C++:punch:。C++ Primer 中文版第5版学习仓库，包括笔记和课后练习答案。

cpython

The Python programming language

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

cubist

An R package for fitting Quinlan's Cubist regression model

deep-learning-with-python-notebooks

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepfmpov3d

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

deeplearningbook-chinese

Deep Learning Book Chinese Translation