scm_molsg.Mol

class scm_molsg.Mol

This class represents instances of molecules or groups of molecules. It contains information about a molecule as well as containers of its atoms and bonds. The molecule hash can be accessed here.

Attributes

atoms

A list of molsg Atom objects, corresponding to each atom in the molecule.

bonds

A list of molsg Bond objects, corresponding to each bond in the molecule.

hash

The hash value for the entire molecule.

is_valid

A boolean to indicate whether the molecule could be used to construct hashes.

num_atoms

The (integer) number of atoms in the molecule.

num_bonds

The (integer) number of bonds in the molecule.

Methods

get_hash(self: scm_molsg_internal.Mol) → None

Calculate hashes for all atoms as well as a single hash for the molecule.

get_view(self: scm_molsg_internal.Mol) → List[int]

Returns the atom indices of atoms contained in the current view.