simonmb Goto Github PK

atomik

A C++ library implementing basic chemical constructs such as elements, substances, reactions.

awesome-python-chemistry

A curated list of Python packages related to chemistry

binary_activity_thermodynamics_model

Our new Binary Activity Thermodynamics (BAT) modeling framework, which describes a mixture of organics with water as binary mixtures of one organic and associated water.

chemicals

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

clapeyron.jl

Clapeyron (formerly OpenSAFT) provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

coolprop

Thermophysical properties for the masses

cosmosac

A Benchmark Implementation of COSMO-SAC

dwsim6

DWSIM - Chemical Process Simulator for Desktop (6.x series)

expiringsqlitedict

Expiring persistent dict, backed by sqlite3 and pickle, multithread-safe.

export_fig

A MATLAB toolbox for exporting publication quality figures

f-sac

Functional-Segment Activity Coefficient model

feos

A collection of all equation of state and DFT models implemented within the FeOs framework.

fermi.jl

Fermi quantum chemistry program

fluidika

A C++ library for calculation of thermodynamic and electrostatic properties of pure fluids.

fragmentation_algorithm

Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)

fragmentation_algorithm_paper

Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)

gibbs

An open source python library for equilibrium calculation based on global minimization of Gibbs free energy.

gpec2010

iapws

python libray for IAPWS standard calculation of water and steam properties

intelintrinsics

jrgui

kafga

MATLAB/GNU Octave code to predict the hygroscopicity parameter kappa for organic compounds from functional group composition.

lightweight-registration

matlab-utils

Some matlab scripts

molvs

Molecule Validation and Standardization

nistpy

Python module for interfacing with NIST Webbook (a chemistry resource)

nrtl

Functions implementing the NRTL activity coefficient model.

ocsr-project

Optical Chemical Structure Recognition Tool (based on OSRA)

open-forcefield-data

Datasets for open forcefield parameterization and development

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.