Pinned Repositories
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
rdkit
The official sources for the RDKit library
SAMPL6
Challenge inputs and details for the SAMPL6 challenge
qize's Repositories
qize/AutoDock-GPU
AutoDock for GPUs and other accelerators
qize/AutoDock-Vina
AutoDock Vina
qize/bat
A cat(1) clone with wings.
qize/chemfiles.f03
Fortran binding to chemfiles
qize/chemicals
chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
qize/deepFMPOv3D
Implementation of Shape and Electrostatic similarity metric in deepFMPO.
qize/DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
qize/espsim
Scoring of shape and ESP similarity with RDKit
qize/icdiff
improved colored diff
qize/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
qize/making-it-rain
Cloud-based molecular simulations for everyone
qize/Meeko
Interfacing RDKit and AutoDock
qize/mermaid
Generation of diagram and flowchart from text in a similar manner as markdown
qize/mlsolva
A deep learning solvation model
qize/modules
Environment Modules: provides dynamic modification of a user's environment
qize/networkx
Network Analysis in Python
qize/neutromeratio
Tautomer ratios in solution
qize/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
qize/PLAMS
Python Library for Automating Molecular Simulations
qize/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
qize/qm3
QMCube: An all-purpose suite for multiscale QM/MM calculations
qize/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
qize/rdkit-scripts
rdkit scripts making life easier
qize/reactiondatabase
A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
qize/sage
Mirror of the Sage source tree -- please do not submit PRs here -- everything must be submitted via https://trac.sagemath.org/
qize/scikit-learn-intelex
Intel(R) Extension for Scikit-learn is a seamless way to speed up your Scikit-learn application
qize/sfi
An implementation of the Solubility Forecast Index (SFI)
qize/SummaryOfLoanSuspension
全国各省市停贷通知汇总
qize/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
qize/thermopack
Thermopack is a thermodynamic model library for fluid properties and PVT calculations