Qiao (qize)

qize

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Qiao's repositories

AutoDock-GPU

AutoDock for GPUs and other accelerators

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AutoDock-Vina

AutoDock Vina

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bat

A cat(1) clone with wings.

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chemfiles.f03

Fortran binding to chemfiles

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chemicals

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

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deepFMPOv3D

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

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DockStream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

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espsim

Scoring of shape and ESP similarity with RDKit

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icdiff

improved colored diff

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libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

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making-it-rain

Cloud-based molecular simulations for everyone

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Meeko

Interfacing RDKit and AutoDock

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mermaid

Generation of diagram and flowchart from text in a similar manner as markdown

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mlsolva

A deep learning solvation model

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modules

Environment Modules: provides dynamic modification of a user's environment

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networkx

Network Analysis in Python

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neutromeratio

Tautomer ratios in solution

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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

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PLAMS

Python Library for Automating Molecular Simulations

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PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

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qm3

QMCube: An all-purpose suite for multiscale QM/MM calculations

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rd_filters

A script to run structural alerts using the RDKit and ChEMBL

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rdkit-scripts

rdkit scripts making life easier

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reactiondatabase

A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

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sage

Mirror of the Sage source tree -- please do not submit PRs here -- everything must be submitted via https://trac.sagemath.org/

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scikit-learn-intelex

Intel(R) Extension for Scikit-learn is a seamless way to speed up your Scikit-learn application

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sfi

An implementation of the Solubility Forecast Index (SFI)

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SummaryOfLoanSuspension

全国各省市停贷通知汇总

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thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

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thermopack

Thermopack is a thermodynamic model library for fluid properties and PVT calculations

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