Molecular queries

remove_hydrogens!(q::MolGraph) -> Nothing

Remove hydrogens from the molecular query.

Should be applied after specialize_nonaromatic!. This function is intended for generalization of PAINS query in PubChem dataset.

QueryMolGraph{T,V,E} <: ReactiveMolGraph{T,V,E}

Basic molecular graph type.

find_queries(mol::MolGraph, query_diagram; subsets=[], filtering=true
    ) -> DictDiGraph, vprops, eprops

Find query relationship diagram by the given molecule. The filtered diagram represents query relationship that the molecule have.

query_containment_diagram(;sourcefile=DEFAULT_QUERIES
    ) -> DictDiGraph, vprops, eprops

Generate query containment diagram.