pyCRS.FastSigma¶
This submodule provides an interface to the FastSigma program.
-
pyCRS.FastSigma.
estimate
(molecule: pyCRS_internal.Molecule, method: str = 'COSMO-RS', model: str = 'FS1', display: bool = False) → None¶ Uses the FastSigma program to estimate a sigma profile. The results are written to the pyCRS.Molecule object provided to the function.
- Parameters
molecule (
pyCRS.Molecule
) – the molecule to estimatemethod (
str
) – the COSMO-RS/-SAC method to use. Available options are (COSMO-RS,COSMOSAC2013,COSMOSAC2016). Not every method is available for every model.model (
str
) – the estimation technique for the sigma profile. Available options are (FS1, SG1). FS1 is a QSPR approach and SG1 uses a database of sigma profiles and matches the query molecule’s substructures against substructures in that database.display (
bool
) – whether to display the results to standard out
Example
import pyCRS mol = pyCRS.Input.read_smiles("c1ccccc1(OCC)") pyCRS.FastSigma.estimate(mol, method='COSMO-RS', model='SG1', display=True)
sigma value Total profile HB profile ... ... ... -0.002 10.689 0.000 -0.001 9.453 0.000 0.000 9.216 0.000 0.001 10.264 0.000 0.002 12.356 0.000 0.003 12.007 0.000 0.004 13.050 0.000 0.005 11.818 0.000 0.006 7.250 0.000 0.007 2.643 0.000 0.008 1.218 0.101 0.009 1.131 0.890 0.010 1.248 1.185 0.011 1.209 1.181 0.012 1.251 1.239 0.013 1.233 1.228 0.014 0.422 0.420 0.015 0.025 0.024 ... ... ... Molecular Mass = 122.0731649400 g/mol COSMO Area = 174.8609437511 Angstrom**2 COSMO Volume = 165.2344104876 Angstrom**3 Gas Phase Bond Energy = -4.1647328138 Hartree Bond Energy = -4.1720958091 Hartree ... ...