mstk.topology.Smi

class mstk.topology.Smi(file, **kwargs)

Generate Topology from SMI file.

Each line is a molecule represented by SMILES string. Molecule name can optionally be put after the SMILES string, separated by spaces. Therefore, the moelcule name itself cannot contain space. Lines started with # will be treated as comments. The positions will be generated using RDKit.

Parameters:

  • file (str) –

  • kwargs (dict) – Ignored

topology
Type:

Topology

Examples

>>> smi = Smi('input.zmat')
>>> topology = smi.topology

Methods

__init__(file, **kwargs)