Is water#

Validating whether a group name corresponds to a recognized water model representation.

The function molsysmt.element.group.water.is_water() tests group names against standard water models (e.g. HOH, WAT, TIP3, SOL).

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects of this function: molsysmt.element.group.water.is_water().

Basic usage#

Let’s test water residue names:

import molsysmt as msm

print('Is HOH water?:', msm.element.group.water.is_water('HOH'))
print('Is WAT water?:', msm.element.group.water.is_water('WAT'))
print('Is TIP3 water?:', msm.element.group.water.is_water('TIP3'))
print('Is ALA water?:', msm.element.group.water.is_water('ALA'))

Is HOH water?: True
Is WAT water?: True
Is TIP3 water?: True
Is ALA water?: False