PropPred
********

An interface to the PropPred program for the prediction of physical
properties.

pyCRS.PropPred.units

   a dictionary which maps property names to strings representing the
   units

   Type:
      "dict"

pyCRS.PropPred.available_properties

   a list of the property names available in PropPrediction

   Type:
      "list"

PropPred.estimate(molecule: pyCRS_internal.Molecule, properties: str | list[str] = 'all', temperatures: list[float] = [298.1499938964844], show_errors: bool = False) -> None

   Estimates one or more properties with PropPrediction.  The results
   are written to the pyCRS.Molecule object provided to the function.

   Parameters:
      * **molecule** ("pyCRS.Molecule") -- A pyCRS.Molecule object

      * **properties** ("str or list(str)") -- a string naming a
        property for calculating a single property value or a list of
        strings naming all the desired properties to calculate

      * **temperatures** ("list(float)") -- a list of temperature
        values with which to calculate the temperature-dependent
        properties

      * **show_errors** ("bool") -- indicate whether errors should be
        shown in std out

   -[ Example ]-

      import pyCRS
      mol = pyCRS.Input.read_smiles("c1ccccc1(OCC)")
      # estimate all properties by default
      pyCRS.PropPred.estimate(mol, temperatures=[290,295,300,305])

      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}')

      boilingpoint        : 432.028 K
      criticalpressure    : 34.205 bar
      criticaltemp        : 569.012 K
      criticalvol         : 0.376 L/mol
      density             : 0.958 kg/L (298.15 K)
      dielectricconstant  : -3.824
      entropygas          : 366.424 J/(mol K)
      flashpoint          : 319.734 K
      gidealgas           : 29.448 kJ/mol
      hcombust            : -4173.723 kJ/mol
      hformstd            : -165.241 kJ/mol
      hfusion             : 10.622 kJ/mol
      hidealgas           : -115.682 kJ/mol
      hsublimation        : 66.720 kJ/mol
      meltingpoint        : 202.182 K
      molarvol            : 0.127 L/mol
      parachor            : 305.809
      solubilityparam     : 9.356 √(cal/cm^3)
      synacc              : 1.042
      tpt                 : 201.439 K
      vdwarea             : 161.566 Å²
      vdwvol              : 122.256 Å³
      liquidviscosity     :
                               T (K)        liquidviscosity (Pa-s)
                             290.000                  0.0014622948
                             295.000                  0.0013171559
                             300.000                  0.0011921719
                             305.000                  0.0010839762
      vaporpressure       :
                               T (K)           vaporpressure (bar)
                             290.000                  0.0010699197
                             295.000                  0.0015221786
                             300.000                  0.0021369822
                             305.000                  0.0029624981
