Is item#

Validating whether an object is a recognized molecular system item of any supported form.

The function molsysmt.form.is_item() inspects a Python object and checks if it conforms to any registered form in MolSysMT.

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.form.is_item().

Basic usage#

Let’s test objects against recognized item forms:

import molsysmt as msm

molsys = msm.convert(msm.systems['Barnase-Barstar']['barnase_barstar.h5msm'])

Note

Demo Systems Catalog

This tutorial uses demonstration datasets provided by MolSysMT. To explore the full catalog of bundled systems, forms, and file paths, visit the Demo Systems guide.

print('Is molsys instance an item?:', msm.form.is_item(molsys))
print('Is file path an item?:', msm.form.is_item(msm.systems['Barnase-Barstar']['barnase_barstar.h5msm']))
print('Is plain integer an item?:', msm.form.is_item(42))
print('Is arbitrary dictionary an item?:', msm.form.is_item({'foo': 'bar'}))

Is molsys instance an item?: True
Is file path an item?: True
Is plain integer an item?: False
Is arbitrary dictionary an item?: False