pyCRS.Output

This submodule provides functions to write output in kf format.

pyCRS.Output.write_kf(molecule: pyCRS_internal.Molecule, filename: str) → None

writes a molecule to a kf file with the name <filename>. The saved file can then be used directly with AMS COSMO-RS/-SAC.

Parameters

  • molecule (pyCRS.Molecule) – the molecule to write to kf

  • filename (str) – the filename for the output file. If the filename does not end with .compkf, then this extension is appended

Example

import pyCRS
mol = pyCRS.Input.read_smiles("c1ccccc1(OCC)")
pyCRS.FastSigma.estimate(mol)
pyCRS.Output.write_kf(mol,"example.compkf")