API Documentation for Properties

class mdonatello.properties.HydrogenBondAcceptors(mol: Mol)[source]

Bases: Property

A class for calculating the number of the hydrogen bond acceptors of a molecule.

Parameters:

molChem.Mol: The RDKit Mol object of the molecule for which the number of hydrogen bond acceptors is being calculated.

Returns:

float: The number of hydrogen bond acceptors of the molecule.

name: str = 'Hydrogen Bond Acceptors'

property property_value: float

Calculates the number of hydrogen bond acceptors of the molecule.

Returns:

float: The number of hydrogen bond acceptors of the molecule.

values_format: bool = False

class mdonatello.properties.HydrogenBondDonors(mol: Mol)[source]

Bases: Property

A class for calculating the number of the hydrogen bond donors of a molecule.

Parameters:

molChem.Mol: The RDKit Mol object of the molecule for which the number of hydrogen bond donors is being calculated.

Returns:

float: The number of hydrogen bond acceptors of the molecule.

name: str = 'Hydrogen Bond Donors'

property property_value: float

Calculates the number of hydrogen bond donors of the molecule.

Returns:

float: The number of hydrogen bond donors of the molecule.

values_format: bool = False

class mdonatello.properties.LogP(mol: Mol)[source]

Bases: Property

A class for calculating the LogP value of a molecule.

Parameters:

molChem.Mol: The RDKit Mol object of the molecule for which the LogP value is being calculated.

Returns:

float: The LogP value of the molecule.

name: str = 'LogP'

property property_value: float

Calculates the LogP value of the molecule.

Returns:

float: The LogP value of the molecule.

values_format: bool = True

class mdonatello.properties.MolecularWeight(mol: Mol)[source]

Bases: Property

A class for calculating the molecular weight of a molecule.

Parameters:

molChem.Mol: The RDKit Mol object of the molecule for which the molecular weight is being calculated.

Returns:

float: The molecular weight of the molecule.

name: str = 'Molecular Weight'

property property_value: float

Calculates the molecular weight of the molecule.

Returns:

float: The molecular weight of the molecule.

values_format: bool = True

class mdonatello.properties.Property(mol: Mol)[source]

Bases: object

Base class for representing a property of a molecule.

Parameters:

molChem.Mol: RDKit Mol object for the molecule for which the property is being calculated.

Returns:

repr_strstr: HTML-formatted string representation of the property name and value.

name: str = 'property'

property property_value: float | str

Abstract method to be implemented by subclasses to calculate the property value.

Returns:

Union[float, str]: The calculated property value.

values_format: bool = True

class mdonatello.properties.RotatableBonds(mol: Mol)[source]

Bases: Property

A class for calculating the number of the rotatable bonds of a molecule.

Parameters:

molChem.Mol: The RDKit Mol object of the molecule for which the number of rotatable bonds is being calculated.

Returns:

float: The number of rotatable bonds of the molecule.

name: str = 'Rotatable Bonds'

property property_value: float

Calculates the number of rotatable bonds of the molecule.

Returns:

float: The number of rotatable bonds of the molecule.

values_format: bool = False

class mdonatello.properties.Stereocenters(mol: Mol)[source]

Bases: Property

A class for calculating the number of stereocenters of a molecule.

Parameters:

molChem.Mol: The RDKit Mol object of the molecule for which the number of stereocenters is being calculated.

Returns:

float: The number of stereocenters of the molecule.

name: str = 'Stereocenters'

property property_value: float

Calculates the number of stereocenters of the molecule.

Returns:

float: The number of stereocenters of the molecule.

values_format: bool = False

class mdonatello.properties.TPSA(mol: Mol)[source]

Bases: Property

A class for calculating the TPSA value of a molecule.

Parameters:

molChem.Mol: The RDKit Mol object of the molecule for which the TPSA value is being calculated.

Returns:

float: The TPSA value of the molecule.

name: str = 'TPSA'

property property_value

Calculates the TPSA (Topological Polar Surface Area) value of the molecule.

Returns:

float: The TPSA value of the molecule.

values_format: bool = True

`Property`(mol)	Base class for representing a property of a molecule.
`MolecularWeight`(mol)	A class for calculating the molecular weight of a molecule.
`LogP`(mol)	A class for calculating the LogP value of a molecule.
`TPSA`(mol)	A class for calculating the TPSA value of a molecule.
`RotatableBonds`(mol)	A class for calculating the number of the rotatable bonds of a molecule.
`HydrogenBondAcceptors`(mol)	A class for calculating the number of the hydrogen bond acceptors of a molecule.
`HydrogenBondDonors`(mol)	A class for calculating the number of the hydrogen bond donors of a molecule.
`Stereocenters`(mol)	A class for calculating the number of stereocenters of a molecule.