polymerist.rdutils.substructures

Utilities for counting and querying molecules substructures

Functions

`num_substruct_queries`(→ int)	Get the number of RDKit substruct matches to a SMARTS query within a given target Mol
`num_automorphisms`(→ int)	Get the matches a substructure query has to itself; provides measure of the degree of symmetry of the query
`num_substruct_queries_distinct`(→ int)	Get the number of distinct, non-overlapping RDKit substruct matches to a SMARTS query within a given target Mol

polymerist.rdutils.substructures.num_substruct_queries(target_mol: rdkit.Chem.Mol, substruct_query: rdkit.Chem.Mol, *args, **kwargs) → int[source]: Get the number of RDKit substruct matches to a SMARTS query within a given target Mol

polymerist.rdutils.substructures.num_automorphisms(substruct_query: rdkit.Chem.Mol, *args, **kwargs) → int[source]: Get the matches a substructure query has to itself; provides measure of the degree of symmetry of the query

polymerist.rdutils.substructures.num_substruct_queries_distinct(target_mol: rdkit.Chem.Mol, substruct_query: rdkit.Chem.Mol) → int[source]: Get the number of distinct, non-overlapping RDKit substruct matches to a SMARTS query within a given target Mol Accounts for automorphic symmetries of the query to avoid double-counting distinct groups