schrodinger.application.matsci.property_names module

Constants for CT-level properties.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.property_names.kcal_prop_to_ev_prop(prop)

Convert a property name that is in kcal/mol to one that is in eV

Parameters:prop (str) – The property name Return type:str Returns:The property name with kcal/mol replaced by eV

schrodinger.application.matsci.property_names.FFIO_ATOM_VEL(x)

schrodinger.application.matsci.property_names.get_tg_props(temp)

Get the Tg property names for the given temperature

Parameters:temp (float) – The temperature for these property names Return type:(str, str) Param:The density and standard deviation property names at the given temp

exception schrodinger.application.matsci.property_names.PropertyNameError

Bases: Exception

Raised for invalid property names

__init__

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

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.application.matsci.property_names.get_user_name(prop)

Returns the user-facing name of an m2io property

Parameters:prop (str) – An m2io property name such as r_m_property_name Return type:str Returns:User-facing property name Raises:PropertyNameError – Exception for invalid m2io property names

schrodinger.application.matsci.property_names.is_valid_property_name(prop)

Return whether prop is a valid Maestro property name

Parameters:prop (str) – The property name to check Return type:bool Returns:Whether the property name is valid