Basic usage

This basic example provides a minimal script input a molecule (paracetamol) as a smiles string, calculate a single property, and then estimate the default (COSMO-RS) sigma profile.

import pyCRS

mol = pyCRS.Input.read_smiles("CC(=O)Nc1ccc(O)cc1") # paracetamol

print("available properties:", pyCRS.PropPred.available_properties)

pyCRS.PropPred.estimate(mol, 'hfusion')
print( 'hfusion value:', mol.properties['hfusion'] , pyCRS.PropPred.units['hfusion'])

pyCRS.FastSigma.estimate(mol, method='COSMO-RS', display=False)

sigma_profiles = mol.get_sigma_profile()
print("Total sigma profile:")
print(sigma_profiles['Total Profile'])
print("H-Bonding:")
print(sigma_profiles['H-Bonding Profile'])

The output produced is the following:

available properties: ['acentricfactor', 'autoignitiontemp', 'boilingpoint', 'critcompress', 'criticalpressure', 'criticaltemp', 'criticalvol', 'density', 'dielectricconstant', 'dipolemoment', 'entropygas', 'entropystd', 'flashpoint', 'gformstd', 'gidealgas', 'hcombust', 'hformstd', 'hfusion', 'hidealgas', 'hsublimation', 'liquidviscosity', 'lowflamlimper', 'meltingpoint', 'molarvol', 'parachor', 'radgyration', 'refractiveindex', 'solubilityparam', 'synacc', 'tpp', 'tpt', 'upflamlimper', 'vaporpressure', 'vdwarea', 'vdwvol']
hfusion value: 28.084352493286133 kJ/mol
Total sigma profile:
[0.0, 0.0, 0.0, 0.002353191375733, 0.050697326660157, 0.24713134765625, 0.5523872375488279, 0.840805053710938, 1.301651000976562, 1.316818237304688, 1.408416748046875, 1.173583984375, 1.027912139892578, 1.160888671875, 0.979301452636719, 0.8482666015625, 0.5888519287109371, 5.276319718325397, 11.539728505193898, 13.300330108724362, 12.906459205297642, 10.834775504652777, 8.539289410607651, 7.653812772468701, 7.964459592741903, 6.8641550757498555, 9.304299127480718, 7.66864582217209, 11.452185796196918, 12.639082653211547, 13.748599090727417, 11.745518829550344, 3.4796992518586065, 3.1053283341103315, 2.864667892456055, 3.6309814453125, 4.3218994140625, 3.9415283203125, 2.786376953125, 0.968017578125, 0.48760986328125, 0.319122314453125, 0.047515869140625, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
H-Bonding:
[0.0, 0.0, 0.0, 0.002353191375733, 0.050697326660157, 0.246719360351562, 0.552310943603516, 0.840805053710938, 1.301651000976562, 1.313278198242188, 1.3948974609375, 1.173583984375, 1.027912139892578, 1.15216064453125, 0.979301452636719, 0.8482666015625, 0.5888519287109371, 0.065513610839843, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.277877807617188, 2.451416015625, 3.6309814453125, 4.3218994140625, 3.9354248046875, 2.78125, 0.968017578125, 0.48760986328125, 0.319122314453125, 0.047515869140625, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]