qize

Pinned Repositories

7z
7-Zip Official Chinese Simplified Git Repository (Homepage and 7z Extra package)
Language:HTML0 1 00
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/AutoDock-GPU
AutoDock for GPUs and other accelerators
Language:C++0 0
qize/AutoDock-Vina
AutoDock Vina
Language:C++0 0
qize/bat
A cat(1) clone with wings.
Language:Rust0 0
qize/CEC-IDE
很好笑的全国首款支持多环境开发的IDE，CEC-IDE，支持鸿蒙、安卓、Windows、macOS系统
qize/CEC-IDE-MP4
全国首款支持多环境开发的 IDE —— CEC-IDE
qize/chemfiles.f03
Fortran binding to chemfiles
Language:Fortran0 0
qize/chemicals
chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
Language:Python0 0
qize/deepFMPOv3D
Implementation of Shape and Electrostatic similarity metric in deepFMPO.
Language:Python0 0
qize/DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Language:Python0 0
qize/espsim
Scoring of shape and ESP similarity with RDKit
Language:Jupyter Notebook0 0
qize/icdiff
improved colored diff
qize/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
Language:C++0 0
qize/making-it-rain
Cloud-based molecular simulations for everyone
Language:Rich Text Format0 0
qize/Meeko
Interfacing RDKit and AutoDock
Language:Python0 0
qize/mlsolva
A deep learning solvation model
qize/modules
Environment Modules: provides dynamic modification of a user's environment
Language:Tcl0 0
qize/networkx
Network Analysis in Python
Language:Python0 0
qize/neutromeratio
Tautomer ratios in solution
Language:Jupyter Notebook0 0
qize/PLAMS
Python Library for Automating Molecular Simulations
Language:Python0 0
qize/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
Language:Python0 0
qize/qm3
QMCube: An all-purpose suite for multiscale QM/MM calculations
Language:Python0 0
qize/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
Language:Python0 0
qize/rdkit-scripts
rdkit scripts making life easier
Language:Python0 0
qize/reactiondatabase
A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
0 0
qize/sage
Mirror of the Sage source tree -- please do not submit PRs here -- everything must be submitted via https://trac.sagemath.org/
Language:Python0 0
qize/scikit-learn-intelex
Intel(R) Extension for Scikit-learn is a seamless way to speed up your Scikit-learn application
Language:Python0 0
qize/sfi
An implementation of the Solubility Forecast Index (SFI)
Language:Jupyter Notebook0 0
qize/SummaryOfLoanSuspension
全国各省市停贷通知汇总
Language:HTML0 0
qize/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Language:Python0 0
qize/thermopack
Thermopack is a thermodynamic model library for fluid properties and PVT calculations
Language:Fortran0 0