Substructure matching options

embedding-uniqueness

type

enum

default

atoms

description

Defines how the uniqueness of a substructure match is determined when counting or iterating unique matches.

atoms:

by atoms; “CCC” matches “C1CC1” once

bonds:

by bonds, “CCC” matches “C1CC1” three times

none:

no test for uniqueness; “CCC” matches “C1CC1” six times

max-embeddings

type

int

default

0

description

The maximum number of embeddings allowed to enumerate when counting all embeddings.

If the limit is reached, an exception is thrown. Zero value means no limit.