rdtools.element#

Functions to get information about elements in the periodic table.

rdtools.element.get_atom_mass(element: int | str) → float#

Get the mass of an element.

Parameters:: element (Union[int, str]) – The atomic number or the symbol of the element.
Returns:: float – The mass of the atom.

rdtools.element.get_atomic_num(symbol: str) → int#

Get the atomic number of an atom given its symbol.

rdtools.element.get_bond_radius(element: int | str) → float#

Get the bond radius of an element.

Parameters:: element (Union[int, str]) – The atomic number or the symbol of the element.
Returns:: float – The bond radius of the atom.

rdtools.element.get_covalent_radius(element: int | str) → float#

Get the covalent radius of an element.

Parameters:: element (Union[int, str]) – The atomic number or the symbol of the element.
Returns:: float – The covalent radius of the atom.

rdtools.element.get_electronegativity(element: int | str) → float#

Get the electronegativity of an element.

Currently, only supports atom 1-35 and 53. Others will return 1.0.

Parameters:: element (Union[int, str]) – The atomic number or the symbol of the element whose electronegativity is to be returned.
Returns:: float – The electronegativity of the atom.

rdtools.element.get_element_symbol(atomic_num: int) → str#

Get the symbol of an atom given its atomic number.

rdtools.element.get_n_outer_electrons(element: int | str) → int#

Get the number of outer electrons of an element.

Parameters:: element (Union[int, str]) – The atomic number or the symbol of the element whose number of outer electrons is to be returned.
Returns:: int – The number of outer electrons of the element.

rdtools.element.get_vdw_radius(element: int | str) → float#

Get the van der Waals radius of an element.

Parameters:: element (Union[int, str]) – The atomic number or the symbol of the element.
Returns:: float – The van der Waals radius of the atom.