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.

QueryAny

Query component type that generate tautology function (arg -> true/false).

QueryLiteral

General query component type (arg -> key[arg] == value).

QueryOperator

Query component type for logical operators (arg -> q1[arg] && q2[arg]).

QueryTree

Query component containar type for molecular graph properties.

QueryTruthTable(fml::Function, props::Vector{QueryLiteral}) -> QueryTruthTable

Truth table evaluator for query match and containment.

This is expected to be generated by using generate_truthtable. Note that the properties must be unique and sorted if QueryTruthTable constructors is manually called for testing.

• function: function that takes a vector whose size is length(props) that corresponds to each property variables and returns true or false.
• props: QueryLiteral vector.

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_QUERY_DEFAULT_QUERIES
    ) -> DictDiGraph, vprops, eprops

Generate query containment diagram.