schrodinger.application.matsci.msprops module

Constants for CT-level properties.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.msprops.PROP_FAMILY(value)

Bases: enum.Enum

An enumeration.

matsci = 1

user = 2

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

schrodinger.application.matsci.msprops.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.msprops.PropertyNameError

Bases: Exception

Raised for invalid property names

__init__(*args, **kwargs)

args

with_traceback()

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

schrodinger.application.matsci.msprops.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.msprops.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