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General
COSMO-RS, COSMO-SAC, UNIFAC
COSMO result files
The COSMO-RS program
Polymers with COSMO-RS(-SAC)
Pitzer-Debye-Hückel long-range electrostatic correction
The UNIFAC program
Pure compound property prediction
Solvent Optimization
Python Scripting with COSMO-RS
pyCRS: a python wrapper for thermodynamic calculation
Python scripting for COSMO-RS with PLAMS
Examples for pyCRS/PLAMS
Command Line Scripting with COSMO-RS
Required Citations
Keywords
FAQ
COSMO-RS
Documentation
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COSMO-RS
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Python Scripting with COSMO-RS
Python Scripting with COSMO-RS
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pyCRS: a python wrapper for thermodynamic calculation
General Information
Overview
API
Python scripting for COSMO-RS with PLAMS
General Information
Executing the code from the command line
Specifying a problem type
Inputting Compounds
Specifying mole fractions, temperatures, and pressures
Running jobs
Reading the results of a job
Plotting results
Examples for pyCRS/PLAMS
pyCRS : Basic usage for Database and CRSManager
pyCRS : Conformer usage for Database and CRSManager
pyCRS : Basic usage for PropPred and FastSigma
Examples using PLAMS
Advanced scripting examples with PLAMS/pyCRS