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