rgmol.molecule

class objects.molecule(atoms, bonds, properties={}, name=None, file='', mol_grids=None)

Constructs a molecule from atoms.

Parameters:

• atoms (list) – List of the atoms inside the molecule

• bonds (list) – List of the bonds

• properties (dict) – Dictionnary containing the properties of the molecules. By default : {}

• name (str, optional) – Name of the molecule

• file (str, optional) – the file from which the information are extracted

• mol_grids (mol_grids, optional) – The atomic grids of the molecule

Returns:

molecule – molecule object

Attributes:

• atoms (list)

• bonds (list)

• properties (dict)

• name (str)

• file (str)

• mol_grids (mol_grids)

Methods

list_properties	list all the properties
list_property	list a property for each atom