Simon's repositories
fragmentation_algorithm_paper
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
fragmentation_algorithm
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
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
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
Fermi.jl
Fermi quantum chemistry program
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
PC-SAFT
Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms
phreeqpython
Object-oriented python wrapper for the VIPhreeqc module
pura
Clean chemical data quickly
pyequion2
Pure python package for electrolyte equilibrium calculation
python-ternary
:small_red_triangle: Ternary plotting library for python with matplotlib
reaktoro
a unified framework for modeling chemically reactive systems
scantailor-advanced
ScanTailor Advanced is the version that merges the features of the ScanTailor Featured and ScanTailor Enhanced versions, brings new ones and fixes.
spleeter
Deezer source separation library including pretrained models.
version2
Vector class library, latest version
xyz2mol
Converts an xyz file to an RDKit mol object