scm_molsg.Input

This module contains a few functions for inputting molsg molecules. There are options for SMILES strings, 3D geometries, and .xyz files.

Functions

read_3D(symbols, xyz)

Initializes a Mol from a list of atomic symbols and a nested list of atomic coordinates

read_3D_with_bonds(symbols, xyz, indices, …)

Initializes a Mol from a list of atomic symbols and a nested list of atomic coordinates

read_smiles(arg0)

Initializes a Mol from a SMILES string

read_xyz(arg0)

Initializes a Mol from a .xyz file