schrodinger.application.matsci.elementalprops module¶

Classes and functions to deal with element data.

class schrodinger.application.matsci.elementalprops.ElementalProperties(symbol)¶

Bases: object

Class that holds data of chemical elements.

__init__(symbol)¶

Initialize object.

Parameters: symbol (str) – Chemical symbol

property eneg¶

Get Pauling electronegativity.

Return type: float
Returns: Pauling electronegativity of self.symbol.

property cradius¶

Get covalent radius of the element.

Return type: float
Returns: Covalent radius of the element (in A)

property iradius¶

Get ionic radius of the element.

Return type: float
Returns: Ionic radius of the element (in A)

schrodinger.application.matsci.elementalprops.get_max_valencies()¶

Get the dictionary containing max valencies for all elements.

Uses a file to allow users to customize the valencies for elements. Based on the options in the file, uses mmct maximum number of bonds for all elements, OR max valence defined in infra mmelement, OR the valencies specified in the file. If the file doesn’t exist, uses max valence in mmelement with the exceptions specified in the module, and creates the file with the resulting dictionary. The max valencies are determined the first time the function is called. All subsequent calls return the previously determined valencies.

Return type: dict
Returns: Dictionary containing maximum allowed bonds for each element

schrodinger.application.matsci.elementalprops.get_max_chem_valencies_with_exceptions()¶

Get dictionary based on get_max_chem_valencies, updated with infra exceptions.

Return type: dict
Returns: Return global dictionary. If need to update please copy (!!)

schrodinger.application.matsci.elementalprops.get_max_chem_valencies()¶

Get dictionary based on get_mmct_max_valencies, updated with infra max valence.

Return type: dict
Returns: Return global dictionary. If need to update please copy (!!)

schrodinger.application.matsci.elementalprops.get_mmct_max_valencies()¶

Creates a dictionary that allows mm.MMCT_MAXBOND - 1 bonds for all elements

Return type: dict
Returns: Return global dictionary. If need to update please copy (!!)