schrodinger.application.matsci.elementalprops module

Classes and functions to deal with element data.

Copyright Schrodinger, LLC. All rights reserved.

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

eneg

Get Pauling electronegativity.

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

cradius

Get covalent radius of the element.

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

iradius

Get ionic radius of the element.

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

class schrodinger.application.matsci.elementalprops.ValenceSource

Bases: object

MAX_BONDS = 0

INFRA = 1

INFRA_WITH_EXCEPTION = 2

FILE = 3

__init__

Initialize self. See help(type(self)) for accurate signature.

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_mmct_max_valencies()

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

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