qize

Pinned Repositories

7z
7-Zip Official Chinese Simplified Git Repository (Homepage and 7z Extra package)
Language:HTML00
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.
Language:Python0 1 00
aima-python
Python implementation of algorithms from Russell And Norvig's "Artificial Intelligence - A Modern Approach"
Language:Jupyter Notebook0 1 00
amber-dyes
AMBER DYES Force Field
0 1 00
apbs-pdb2pqr
APBS and PDB2PQR software
Language:Python0 1 00
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.
Language:C++0 1 00
ARL-UPPER
Language:Python0 1 00
rdkit
The official sources for the RDKit library
Language:C++1 2 00
SAMPL6
Challenge inputs and details for the SAMPL6 challenge
Language:Jupyter Notebook10

qize's Repositories

qize/avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
qize/cgnet
learning coarse-grained force fields
Language:Python1 0
qize/chemlib
🧪 A comprehensive chemistry library for Python.
Language:Python1 0
qize/deep-learning-with-python-notebooks
Jupyter notebooks for the code samples of the book "Deep Learning with Python"
qize/drawio-desktop
Official electron build of diagrams.net
qize/eat_pytorch_in_20_days
Pytorch🍊🍉 is delicious, just eat it! 😋😋
qize/eat_tensorflow2_in_30_days
Tensorflow2.0 🍎🍊 is delicious, just eat it! 😋😋
qize/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
qize/intermediatePython
qize/ionic_liquids
DIRECT Project on Ionic Liquids Machine Learning
Language:Jupyter Notebook1 0
qize/ionize
A Python package for calculating buffer properties.
Language:Jupyter Notebook1 0
qize/mendeleev
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
Language:Jupyter Notebook1 0
qize/mermaid-cli
Command line tool for the Mermaid library
qize/more-itertools
More routines for operating on iterables, beyond itertools
Language:Python0 0
qize/Multiprotic-pKa-Processing
qize/oneMKL
oneAPI Math Kernel Library (oneMKL) Interfaces
qize/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Language:Python1 0
qize/openff-forcefields
Force fields produced by the Open Force Field Initiative
qize/openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
qize/phasepy
Language:Python1 0
qize/pyberny
Molecular structure optimizer
qize/PypKa-1
A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
Language:HTML1 0
qize/pyPRISM
A framework for conducting polymer reference interaction site model (PRISM) calculations
qize/python-perl
Perl as a Python module
qize/reaktoro
a unified framework for modeling chemically reactive systems
Language:C++1 0
qize/SAMPL8
Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
qize/scikit-learn
scikit-learn: machine learning in Python
qize/shape-it
Updated version of Silicos-it's shape-based alignment tool
Language:C++1 0
qize/xgboost
Scalable, Portable and Distributed Gradient Boosting (GBDT, GBRT or GBM) Library, for Python, R, Java, Scala, C++ and more. Runs on single machine, Hadoop, Spark, Dask, Flink and DataFlow
qize/xyz2mol
Converts an xyz file to an RDKit mol object