Estimating multiple properties

Estimating multiple properties is as simple as supplying a list of property names to the PropPred interface. All properties are estimated by default if no property argument is supplied. In this example, we first estimate a few properties, and then estimate all properties.

import pyCRS

def print_props(mol):
    for prop, value in mol.properties.items():
        unit = pyCRS.PropPred.units[prop]
        print(f'{prop:<20s}: {value:.3f} {unit}')

    for prop, value in mol.properties_tdep.items():
        print(f'{prop:<20s}:')
        unit = pyCRS.PropPred.units[prop]
        propunit = f'{prop} ({unit})'
        print("T (K)".rjust(30)+f'{propunit:>30s}')
        for t,v in value:
            print(f'{t:>30.3f}{v:>30.8g}')


mol = pyCRS.Input.read_smiles("CCCCCCO")

props = ['meltingpoint','boilingpoint', 'density', 'flashpoint', 'vaporpressure']
pyCRS.PropPred.estimate(mol,props, temperatures=[298.15,308.15,318.15,328.15])
print("Results (temp-independent) :", mol.properties)
print("Results (temp-dependent)   :", mol.properties_tdep)

# we can also estimate all properties by supplying the property name 'all' or simply omitting this argument
pyCRS.PropPred.estimate(mol, temperatures=[298.15,308.15,318.15,328.15])
print_props(mol)

The output produced is the following:

Results (temp-independent) : {'boilingpoint': 435.7771752780941, 'density': 0.7918196941677842, 'flashpoint': 342.2705857793571, 'meltingpoint': 231.1412353515625, 'molarvol': 0.1289491355419159}
Results (temp-dependent)   : {'vaporpressure': [(298.1499938964844, 0.00122854727137622), (308.1499938964844, 0.0026233569814824815), (318.1499938964844, 0.005288582928457778), (328.1499938964844, 0.010122673317257832)]}
boilingpoint        : 435.777 K
criticalpressure    : 34.349 bar
criticaltemp        : 878.101 K
criticalvol         : 0.404 L/mol
density             : 0.792 kg/L (298.15 K)
dielectricconstant  : 10.951
entropygas          : 439.885 J/(mol K)
flashpoint          : 342.271 K
gidealgas           : -131.869 kJ/mol
hcombust            : -3678.121 kJ/mol
hformstd            : -384.388 kJ/mol
hfusion             : 18.505 kJ/mol
hidealgas           : -316.821 kJ/mol
hsublimation        : 80.980 kJ/mol
meltingpoint        : 231.141 K
molarvol            : 0.129 L/mol
parachor            : 289.059
solubilityparam     : 10.129 √(cal/cm^3)
synacc              : 6.747
tpt                 : 230.404 K
vdwarea             : 171.059 Ų
vdwvol              : 120.519 ų
liquidviscosity     :
                         T (K)        liquidviscosity (Pa-s)
                       298.150                  0.0044653385
                       308.150                   0.003363708
                       318.150                  0.0025843814
                       328.150                  0.0020210327
vaporpressure       :
                         T (K)           vaporpressure (bar)
                       298.150                  0.0012285473
                       308.150                   0.002623357
                       318.150                  0.0052885829
                       328.150                   0.010122673