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resp

A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4

rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

sage

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

sampl6

Challenge inputs and details for the SAMPL6 challenge

sampl7

Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges

sampl8

Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges

scaffvis

scikit-learn

scikit-learn: machine learning in Python

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)

shape-it

Updated version of Silicos-it's shape-based alignment tool

sigma

LVPP sigma-profile database + COSMO-SAC parametrizations

simtk.unit

Python Units

solubility

An implementation of Delaney's ESOL method using the RDKit

solubility_data

Curated solubility datasets and corresponding descriptors for CSPR

solvationtoolkit

In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes

standardiser

Molecular standardisation tool

summaryofloansuspension

全国各省市停贷通知汇总

sympy

A computer algebra system written in pure Python

tdengine

An open-source big data platform designed and optimized for the Internet of Things (IoT).

thermopack

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

umansysprop

Framework for the UManSysProp website

umansysprop_public

Source code for predictive techniques provided in the UManSysProp facility.

unifac

Implementation of the UNIFAC model

vina

AutoDock Vina

wechaty

Conversational AI RPA SDK for Chatbot1

xenonpy

XenonPy is a Python Software for Materials Informatics

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

xlrd

Please use openpyxl where you can...

xtb

Semiempirical Extended Tight-Binding Program Package