rdkit/Code/PgSQL/rdkit/rdkit.sql.in

-- User-defined types
---------------------

-- mol type

CREATE TYPE mol;

CREATE OR REPLACE FUNCTION mol_in(cstring)
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_out(mol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_recv(internal)
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_send(mol)
RETURNS bytea
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE TYPE mol (
        INTERNALLENGTH = VARIABLE,
        INPUT = mol_in,
        OUTPUT = mol_out,
        RECEIVE = mol_recv,
        SEND = mol_send,
        STORAGE = extended
);


-- qmol type

CREATE TYPE qmol;

CREATE OR REPLACE FUNCTION qmol_in(cstring)
RETURNS qmol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION qmol_out(qmol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION qmol_recv(internal)
RETURNS qmol
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_recv'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION qmol_send(qmol)
RETURNS bytea
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_send'
LANGUAGE C STRICT IMMUTABLE;

CREATE TYPE qmol (
        INTERNALLENGTH = VARIABLE,
        INPUT = qmol_in,
        OUTPUT = qmol_out,
        RECEIVE = qmol_recv,
        SEND = qmol_send,
        STORAGE = extended
);

CREATE CAST (mol as qmol) WITHOUT FUNCTION;


-- xqmol type

CREATE TYPE xqmol;

CREATE OR REPLACE FUNCTION xqmol_in(cstring)
RETURNS xqmol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION xqmol_out(xqmol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION xqmol_recv(internal)
RETURNS xqmol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION xqmol_send(xqmol)
RETURNS bytea
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE TYPE xqmol (
        INTERNALLENGTH = VARIABLE,
        INPUT = xqmol_in,
        OUTPUT = xqmol_out,
        RECEIVE = xqmol_recv,
        SEND = xqmol_send,
        STORAGE = extended
);



-- bfp type

CREATE TYPE bfp;

CREATE OR REPLACE FUNCTION bfp_in(cstring)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION bfp_out(bfp)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE TYPE bfp (
        INTERNALLENGTH = VARIABLE,
        INPUT = bfp_in,
        OUTPUT = bfp_out,
        STORAGE = extended
);


-- sfp type

CREATE TYPE sfp;

CREATE OR REPLACE FUNCTION sfp_in(cstring)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION sfp_out(sfp)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE TYPE sfp (
        INTERNALLENGTH = VARIABLE,
        INPUT = sfp_in,
        OUTPUT = sfp_out,
        STORAGE = extended
);


-- reaction type

CREATE TYPE reaction;

CREATE OR REPLACE FUNCTION reaction_in(cstring)
RETURNS reaction
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_out(reaction)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_recv(internal)
RETURNS reaction
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_send(reaction)
RETURNS bytea
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE TYPE reaction (
        INTERNALLENGTH = VARIABLE,
        INPUT = reaction_in,
        OUTPUT = reaction_out,
        RECEIVE = reaction_recv,
        SEND = reaction_send,
        STORAGE = extended
);


-- Construction/Conversion of User-defined types
------------------------------------------------

-- mol constructors

CREATE OR REPLACE FUNCTION mol_from_smiles(cstring)
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_from_smiles(text) 
RETURNS mol 
PARALLEL SAFE
AS 'select mol_from_smiles($1::cstring);' 
LANGUAGE SQL IMMUTABLE 
RETURNS NULL ON NULL INPUT;

CREATE CAST (text as mol) WITH FUNCTION mol_from_smiles(text) AS IMPLICIT;
CREATE CAST (varchar as mol) WITH FUNCTION mol_from_smiles(text) AS IMPLICIT;

CREATE OR REPLACE FUNCTION mol_from_ctab(ctab cstring,keep_conformer bool default false, sanitize bool default true, remove_hs bool default true)
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_from_pkl(bytea)
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_from_json(cstring)
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION qmol_from_json(cstring)
RETURNS qmol
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_from_json'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_adjust_query_properties(mol,cstring default '')
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_adjust_query_properties(qmol,cstring default '')
RETURNS qmol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_svg(mol, cstring default '', integer default 250, integer default 200, cstring default '')
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_svg(qmol, cstring default '', integer default 250, integer default 200, cstring default '')
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- mol conversion functions

CREATE OR REPLACE FUNCTION mol_to_smiles(mol, isomeric bool DEFAULT true)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_cxsmiles(mol, isomeric bool DEFAULT true)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_smarts(mol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_cxsmarts(mol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_ctab(mol mol,bool default true, bool default false)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_v3kctab(mol,bool default true)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_pkl(mol)
RETURNS bytea
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_json(mol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;



-- qmol constructors

CREATE OR REPLACE FUNCTION qmol_from_smiles(cstring)
RETURNS qmol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION qmol_from_smarts(cstring)
RETURNS qmol
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_from_smarts'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION qmol_from_ctab(ctab cstring,keep_conformer bool default false, merge_hs bool default true)
RETURNS qmol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- qmol conversion functions

CREATE OR REPLACE FUNCTION mol_to_smiles(qmol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_smarts(qmol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_cxsmarts(qmol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_to_json(qmol)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- bfp constructors

CREATE OR REPLACE FUNCTION bfp_from_binary_text(bytea)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION avalon_fp(mol,bool default false,int default 15761407)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION layered_fp(mol)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION maccs_fp(mol)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION rdkit_fp(mol)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION atompairbv_fp(mol)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION featmorganbv_fp(mol,int default 2)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION morganbv_fp(mol,int default 2)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION torsionbv_fp(mol)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_structural_bfp(reaction,int default 5)
RETURNS bfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- bfp conversion functions

CREATE OR REPLACE FUNCTION bfp_to_binary_text(bfp)
RETURNS bytea
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- sfp constructors

CREATE OR REPLACE FUNCTION atompair_fp(mol)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION featmorgan_fp(mol,int default 2)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION morgan_fp(mol,int default 2)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION torsion_fp(mol)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_difference_fp(reaction, int default 1)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- reaction constructors

CREATE OR REPLACE FUNCTION reaction_from_smiles(cstring)
RETURNS reaction
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_from_smarts(cstring)
RETURNS reaction
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_from_ctab(cstring)
RETURNS reaction
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- reaction conversion functions

CREATE OR REPLACE FUNCTION reaction_to_smiles(reaction)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_to_smarts(reaction)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_to_ctab(reaction)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_to_svg(reaction, bool default false, integer default 400, integer default 200, cstring default '')
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- Descriptor Functions
-----------------------

-- mol floating point descriptors

CREATE OR REPLACE FUNCTION mol_amw(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_exactmw(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_logp(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_fractioncsp3(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_tpsa(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_labuteasa(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi0n(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi1n(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi2n(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi3n(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi4n(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi0v(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi1v(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi2v(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi3v(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_chi4v(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_kappa1(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_kappa2(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_kappa3(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_phi(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_hallkieralpha(mol)
RETURNS real
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- mol integer descriptors

CREATE OR REPLACE FUNCTION mol_hba(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_hbd(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numrotatablebonds(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numatoms(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numheavyatoms(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numheteroatoms(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numrings(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numaromaticrings(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numaliphaticrings(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numsaturatedrings(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numaromaticheterocycles(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numaliphaticheterocycles(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numsaturatedheterocycles(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numaromaticcarbocycles(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numaliphaticcarbocycles(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numsaturatedcarbocycles(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numheterocycles(mol)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numspiroatoms(mol)
RETURNS int
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numbridgeheadatoms(mol)
RETURNS int
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_numamidebonds(mol)
RETURNS int
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- mol text descriptors

CREATE OR REPLACE FUNCTION mol_formula(mol,bool default false, bool default true)
RETURNS cstring
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_inchi(mol, cstring default '')
RETURNS cstring
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_inchikey(mol, cstring default '')
RETURNS cstring
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_murckoscaffold(mol)
RETURNS mol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_nm_hash(mol, cstring default 'AnonymousGraph')
    RETURNS cstring
    AS 'MODULE_PATHNAME', 'mol_nm_hash'
    LANGUAGE C STRICT IMMUTABLE;


-- extended query operations
CREATE OR REPLACE FUNCTION mol_to_xqmol(mol, bool default true, 
                                        bool default true, bool default false,
                                        cstring default '' )
RETURNS xqmol
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

-- bfp integer descriptors

CREATE OR REPLACE FUNCTION size(bfp)
RETURNS int4
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_size'
LANGUAGE C STRICT IMMUTABLE;


-- Sfp manipulation

CREATE OR REPLACE FUNCTION add(sfp, sfp)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_add'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OR REPLACE FUNCTION subtract(sfp, sfp)
RETURNS sfp
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_subtract'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OR REPLACE FUNCTION all_values_gt(sfp, int)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_allvals_gt'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OR REPLACE FUNCTION all_values_lt(sfp, int)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_allvals_lt'
LANGUAGE C STRICT IMMUTABLE COST 10;


-- reaction integer descriptors

CREATE OR REPLACE FUNCTION reaction_numreactants(reaction)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_numproducts(reaction)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION reaction_numagents(reaction)
RETURNS integer
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- Utility functions

CREATE OR REPLACE FUNCTION rdkit_version()
RETURNS text
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION rdkit_toolkit_version()
RETURNS text
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION is_valid_smiles(cstring)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION is_valid_smarts(cstring)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION is_valid_ctab(cstring)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION is_valid_mol_pkl(bytea)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;


-- Similarity functions
-----------------------

-- Bfp similarity functions

CREATE OR REPLACE FUNCTION tanimoto_sml(bfp, bfp)
RETURNS float8
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_tanimoto_sml'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OR REPLACE FUNCTION dice_sml(bfp, bfp)
RETURNS float8
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_dice_sml'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OR REPLACE FUNCTION tversky_sml(bfp, bfp, float4, float4)
RETURNS float8
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_tversky_sml'
LANGUAGE C STRICT IMMUTABLE COST 10;

-- Sfp similarity functions

CREATE OR REPLACE FUNCTION tanimoto_sml(sfp, sfp)
RETURNS float8
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_tanimoto_sml'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OR REPLACE FUNCTION dice_sml(sfp, sfp)
RETURNS float8
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_dice_sml'
LANGUAGE C STRICT IMMUTABLE COST 10;


-- Similarity operators
-----------------------

-- Bfp similarity and distance operators

CREATE OR REPLACE FUNCTION tanimoto_sml_op(bfp, bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_tanimoto_sml_op'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OPERATOR % (
	LEFTARG = bfp,
	RIGHTARG = bfp,
	PROCEDURE = tanimoto_sml_op(bfp, bfp),
	COMMUTATOR = '%',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION tanimoto_dist(bfp, bfp)
RETURNS float8
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_tanimoto_dist'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OPERATOR <%> (
    LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = tanimoto_dist(bfp, bfp),
    COMMUTATOR = '<%>'
);

CREATE OR REPLACE FUNCTION dice_sml_op(bfp, bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_dice_sml_op'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OPERATOR # (
	LEFTARG = bfp,
	RIGHTARG = bfp,
	PROCEDURE = dice_sml_op(bfp, bfp),
	COMMUTATOR = '#',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION dice_dist(bfp, bfp)
RETURNS float8
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'bfp_dice_dist'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OPERATOR <#> (
    LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = dice_dist(bfp, bfp),
    COMMUTATOR = '<#>'
);

-- Sfp similarity operators

CREATE OR REPLACE FUNCTION tanimoto_sml_op(sfp, sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_tanimoto_sml_op'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OPERATOR % (
	LEFTARG = sfp,
	RIGHTARG = sfp,
	PROCEDURE = tanimoto_sml_op(sfp, sfp),
	COMMUTATOR = '%',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION dice_sml_op(sfp, sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'sfp_dice_sml_op'
LANGUAGE C STRICT IMMUTABLE COST 10;

CREATE OPERATOR # (
	LEFTARG = sfp,
	RIGHTARG = sfp,
	PROCEDURE = dice_sml_op(sfp, sfp),
	COMMUTATOR = '#',
	RESTRICT = contsel,
	JOIN = contjoinsel
);


-- mol substructure search

CREATE OR REPLACE FUNCTION substruct(mol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR @> (
	LEFTARG = mol,
	RIGHTARG = mol,
	PROCEDURE = substruct(mol, mol),
	COMMUTATOR = '<@',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION substruct_query(mol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct_query'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR @>> (
	LEFTARG = mol,
	RIGHTARG = mol,
	PROCEDURE = substruct_query(mol, mol),
	COMMUTATOR = '<<@',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION substruct_chiral(mol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct_chiral'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION substruct_count(mol, mol, bool default true)
RETURNS int
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct_count'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION substruct_count(mol, qmol, bool default true)
RETURNS int
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct_count'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION substruct_count_chiral(mol, mol, bool default true)
RETURNS int
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct_count_chiral'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION substruct_count_chiral(mol, qmol, bool default true)
RETURNS int
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct_count_chiral'
LANGUAGE C STRICT IMMUTABLE;


CREATE OR REPLACE FUNCTION substruct(mol, qmol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR @> (
	LEFTARG = mol,
	RIGHTARG = qmol,
	PROCEDURE = substruct(mol, qmol),
	COMMUTATOR = '<@',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION substruct_query(mol, qmol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_substruct_query'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR @>> (
	LEFTARG = mol,
	RIGHTARG = qmol,
	PROCEDURE = substruct_query(mol, mol),
	COMMUTATOR = '<<@',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION rsubstruct(mol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_rsubstruct'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR <@ (
	LEFTARG = mol,
	RIGHTARG = mol,
	PROCEDURE = rsubstruct(mol, mol),
	COMMUTATOR = '@>',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION rsubstruct_query(mol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_rsubstruct_query'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR <<@ (
	LEFTARG = mol,
	RIGHTARG = mol,
	PROCEDURE = rsubstruct_query(mol, mol),
	COMMUTATOR = '@>>',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION rsubstruct_chiral(mol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_rsubstruct_chiral'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION rsubstruct(qmol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_rsubstruct'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR <@ (
	LEFTARG = qmol,
	RIGHTARG = mol,
	PROCEDURE = rsubstruct(qmol, mol),
	COMMUTATOR = '@>',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION rsubstruct_query(qmol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_rsubstruct_query'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR <<@ (
	LEFTARG = qmol,
	RIGHTARG = mol,
	PROCEDURE = rsubstruct_query(qmol, mol),
	COMMUTATOR = '@>>',
	RESTRICT = contsel,
	JOIN = contjoinsel
);


CREATE OR REPLACE FUNCTION substruct(mol, xqmol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_xq_substruct'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR @> (
	LEFTARG = mol,
	RIGHTARG = xqmol,
	PROCEDURE = substruct(mol, xqmol),
	COMMUTATOR = '<@',
	RESTRICT = contsel,
	JOIN = contjoinsel
);
CREATE OR REPLACE FUNCTION rsubstruct(xqmol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_xq_rsubstruct'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR <@ (
	LEFTARG = xqmol,
	RIGHTARG = mol,
	PROCEDURE = rsubstruct(xqmol, mol),
	COMMUTATOR = '@>',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION substruct_query(mol, xqmol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_xq_substruct_query'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR @>> (
	LEFTARG = mol,
	RIGHTARG = xqmol,
	PROCEDURE = substruct_query(mol, xqmol),
	COMMUTATOR = '<<@',
	RESTRICT = contsel,
	JOIN = contjoinsel
);


CREATE OR REPLACE FUNCTION rsubstruct_query(xqmol, mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'mol_xq_rsubstruct_query'
LANGUAGE C STRICT IMMUTABLE;
CREATE OPERATOR <<@ (
	LEFTARG = xqmol,
	RIGHTARG = mol,
	PROCEDURE = rsubstruct_query(xqmol, mol),
	COMMUTATOR = '@>>',
	RESTRICT = contsel,
	JOIN = contjoinsel
);




-- mol comparison

CREATE OR REPLACE FUNCTION mol_cmp(mol,mol)
RETURNS int4
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_lt(mol,mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_le(mol,mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_eq(mol,mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_ge(mol,mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_gt(mol,mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION mol_ne(mol,mol)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR < (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_lt,
    COMMUTATOR = '>',
    NEGATOR = '>=',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR <= (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_le,
    COMMUTATOR = '>=',
    NEGATOR = '>',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR >= (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_ge,
    COMMUTATOR = '<=',
    NEGATOR = '<',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR > (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_gt,
    COMMUTATOR = '<',
    NEGATOR = '<=',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR = (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_eq,
    COMMUTATOR = '=',
    NEGATOR = '<>',
    RESTRICT = eqsel,
    JOIN = eqjoinsel,
    SORT1 = '<',
    SORT2 = '<'
);

CREATE OPERATOR <> (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_ne,
    COMMUTATOR = '<>',
    NEGATOR = '=',
    RESTRICT = neqsel,
    JOIN = neqjoinsel
);

CREATE OPERATOR @= (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_eq,
    COMMUTATOR = '@=',
    NEGATOR = '@<>',
    RESTRICT = eqsel,
    JOIN = eqjoinsel
);

CREATE OPERATOR @<> (
    LEFTARG = mol,
    RIGHTARG = mol,
    PROCEDURE = mol_ne,
    COMMUTATOR = '@<>',
    NEGATOR = '@=',
    RESTRICT = neqsel,
    JOIN = neqjoinsel
);


-- bfp comparison

CREATE OR REPLACE FUNCTION bfp_cmp(bfp,bfp)
RETURNS int4
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION bfp_lt(bfp,bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION bfp_le(bfp,bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION bfp_eq(bfp,bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION bfp_ge(bfp,bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION bfp_gt(bfp,bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION bfp_ne(bfp,bfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR < (
        LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = bfp_lt,
        COMMUTATOR = '>',
    NEGATOR = '>=',
        RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR <= (
        LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = bfp_le,
        COMMUTATOR = '>=',
    NEGATOR = '>',
        RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR >= (
        LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = bfp_ge,
        COMMUTATOR = '<=',
    NEGATOR = '<',
        RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR > (
        LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = bfp_gt,
        COMMUTATOR = '<',
    NEGATOR = '<=',
        RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR = (
        LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = bfp_eq,
        COMMUTATOR = '=',
    NEGATOR = '<>',
        RESTRICT = eqsel,
    JOIN = eqjoinsel,
        SORT1 = '<',
    SORT2 = '<'
);

CREATE OPERATOR <> (
        LEFTARG = bfp,
    RIGHTARG = bfp,
    PROCEDURE = bfp_ne,
        COMMUTATOR = '<>',
    NEGATOR = '=',
        RESTRICT = neqsel,
    JOIN = neqjoinsel
);

-- sfp comparison

CREATE OR REPLACE FUNCTION sfp_cmp(sfp,sfp)
RETURNS int4
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION sfp_lt(sfp,sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION sfp_le(sfp,sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION sfp_eq(sfp,sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION sfp_ge(sfp,sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION sfp_gt(sfp,sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION sfp_ne(sfp,sfp)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR < (
    LEFTARG = sfp,
    RIGHTARG = sfp,
    PROCEDURE = sfp_lt,
    COMMUTATOR = '>',
    NEGATOR = '>=',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR <= (
    LEFTARG = sfp,
    RIGHTARG = sfp,
    PROCEDURE = sfp_le,
    COMMUTATOR = '>=',
    NEGATOR = '>',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR >= (
    LEFTARG = sfp,
    RIGHTARG = sfp,
    PROCEDURE = sfp_ge,
    COMMUTATOR = '<=',
    NEGATOR = '<',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR > (
    LEFTARG = sfp,
    RIGHTARG = sfp,
    PROCEDURE = sfp_gt,
    COMMUTATOR = '<',
    NEGATOR = '<=',
    RESTRICT = contsel,
    JOIN = contjoinsel
);

CREATE OPERATOR = (
    LEFTARG = sfp,
    RIGHTARG = sfp,
    PROCEDURE = sfp_eq,
    COMMUTATOR = '=',
    NEGATOR = '<>',
    RESTRICT = eqsel,
    JOIN = eqjoinsel,
    SORT1 = '<',
    SORT2 = '<'
);

CREATE OPERATOR <> (
    LEFTARG = sfp,
    RIGHTARG = sfp,
    PROCEDURE = sfp_ne,
    COMMUTATOR = '<>',
    NEGATOR = '=',
    RESTRICT = neqsel,
    JOIN = neqjoinsel
);


-- Reaction substructure search

CREATE OR REPLACE FUNCTION substruct(reaction, reaction)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'reaction_substruct'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR @> (
	LEFTARG = reaction,
	RIGHTARG = reaction,
	PROCEDURE = substruct(reaction, reaction),
	COMMUTATOR = '<@',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION substructFP(reaction, reaction)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'reaction_substructFP'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR ?> (
	LEFTARG = reaction,
	RIGHTARG = reaction,
	PROCEDURE = substructFP(reaction, reaction),
	COMMUTATOR = '?<',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION rsubstruct(reaction, reaction)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'reaction_rsubstruct'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR <@ (
	LEFTARG = reaction,
	RIGHTARG = reaction,
	PROCEDURE = rsubstruct(reaction, reaction),
	COMMUTATOR = '@>',
	RESTRICT = contsel,
	JOIN = contjoinsel
);

CREATE OR REPLACE FUNCTION rsubstructFP(reaction, reaction)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME', 'reaction_rsubstructFP'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR ?< (
    LEFTARG = reaction,
    RIGHTARG = reaction,
    PROCEDURE = rsubstructFP(reaction, reaction),
    COMMUTATOR = '?>',
    RESTRICT = contsel,
    JOIN = contjoinsel
);


-- Reaction comparison

CREATE OR REPLACE FUNCTION reaction_ne(reaction,reaction)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR <> (
    LEFTARG = reaction,
    RIGHTARG = reaction,
    PROCEDURE = reaction_ne,
    COMMUTATOR = '<>',
    NEGATOR = '=',
    RESTRICT = neqsel,
    JOIN = neqjoinsel
);

CREATE OR REPLACE FUNCTION reaction_eq(reaction,reaction)
RETURNS bool
PARALLEL SAFE
AS 'MODULE_PATHNAME'
LANGUAGE C STRICT IMMUTABLE;

CREATE OPERATOR @= (
    LEFTARG = reaction,
    RIGHTARG = reaction,
    PROCEDURE = reaction_eq,
    COMMUTATOR = '@=',
    NEGATOR = '@<>',
    RESTRICT = eqsel,
    JOIN = eqjoinsel
);

CREATE OPERATOR @<> (
    LEFTARG = reaction,
    RIGHTARG = reaction,
    PROCEDURE = reaction_ne,
    COMMUTATOR = '@<>',
    NEGATOR = '@=',
    RESTRICT = neqsel,
    JOIN = neqjoinsel
);


-- Operator classes for btree

CREATE OPERATOR CLASS btree_mol_ops
    DEFAULT FOR TYPE mol USING btree AS
        OPERATOR        1       < ,
        OPERATOR        2       <= ,
        OPERATOR        3       = ,
        OPERATOR        4       >= ,
        OPERATOR        5       > ,
        FUNCTION        1       mol_cmp(mol, mol);

CREATE OPERATOR CLASS btree_bfp_ops
    DEFAULT FOR TYPE bfp USING btree AS
        OPERATOR        1       < ,
        OPERATOR        2       <= ,
        OPERATOR        3       = ,
        OPERATOR        4       >= ,
        OPERATOR        5       > ,
        FUNCTION        1       bfp_cmp(bfp, bfp);

CREATE OPERATOR CLASS btree_sfp_ops
    DEFAULT FOR TYPE sfp USING btree AS
        OPERATOR        1       < ,
        OPERATOR        2       <= ,
        OPERATOR        3       = ,
        OPERATOR        4       >= ,
        OPERATOR        5       > ,
        FUNCTION        1       sfp_cmp(sfp, sfp);


-- Operator classes for hash

CREATE OPERATOR CLASS hash_mol_ops
    DEFAULT FOR TYPE mol USING hash AS
	OPERATOR	1	=,
	FUNCTION	1	hashvarlena(internal);

CREATE OPERATOR CLASS hash_bfp_ops
    DEFAULT FOR TYPE bfp USING hash AS
	OPERATOR	1	=,
	FUNCTION	1	hashvarlena(internal);

CREATE OPERATOR CLASS hash_sfp_ops
    DEFAULT FOR TYPE sfp USING hash AS
	OPERATOR	1	=,
	FUNCTION	1	hashvarlena(internal);


-- Support functions for mol gist

CREATE OR REPLACE FUNCTION gmol_consistent(bytea,internal,int4)
    RETURNS bool
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gmol_compress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gmol_decompress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gmol_penalty(internal,internal,internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION gmol_picksplit(internal, internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gmol_union(bytea, internal)
    RETURNS _int4
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gmol_same(bytea, bytea, internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gmol_sortsupport(internal)
    RETURNS void
    AS 'MODULE_PATHNAME'
    LANGUAGE C STRICT;

-- Support functions for bfp gist

CREATE OR REPLACE FUNCTION gbfp_consistent(internal, bytea, smallint, oid, internal)
    RETURNS bool
    AS 'MODULE_PATHNAME'
    LANGUAGE C STABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_union(internal, internal)
    RETURNS _internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_compress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_decompress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_penalty(internal,internal,internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_picksplit(internal, internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_same(internal, internal, internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_distance(internal, bytea, smallint, oid)
    RETURNS float8
    AS 'MODULE_PATHNAME'
    LANGUAGE C STABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_fetch(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE STRICT;

CREATE OR REPLACE FUNCTION gbfp_sortsupport(internal)
    RETURNS void
    AS 'MODULE_PATHNAME'
    LANGUAGE C STRICT;

-- Support functions for sfp gist

CREATE OR REPLACE FUNCTION gsfp_consistent(bytea,internal,int4)
    RETURNS bool
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gsfp_compress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;


-- Support functions for low sfp gist

CREATE OR REPLACE FUNCTION gslfp_consistent(bytea,internal,int4)
    RETURNS bool
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gslfp_compress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gslfp_decompress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gslfp_penalty(internal,internal,internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION gslfp_picksplit(internal, internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gslfp_union(bytea, internal)
    RETURNS _int4
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION gslfp_same(bytea, bytea, internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;


-- Support functions for reaction gist

CREATE OR REPLACE FUNCTION greaction_consistent(bytea,internal,int4)
    RETURNS bool
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;

CREATE OR REPLACE FUNCTION greaction_compress(internal)
    RETURNS internal
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;


-- Operator classes for gist

CREATE OPERATOR CLASS gist_mol_ops
DEFAULT FOR TYPE mol USING gist
AS
    OPERATOR	3   @> (mol, mol),
    OPERATOR    4   <@ (mol, mol),
    OPERATOR    3   @> (mol, qmol),
    OPERATOR    4   <@ (qmol, mol),
    OPERATOR    6   @= (mol, mol),
    FUNCTION    1   gmol_consistent (bytea, internal, int4),
    FUNCTION    2   gmol_union (bytea, internal),
    FUNCTION    3   gmol_compress (internal),
    FUNCTION    4   gmol_decompress (internal),
    FUNCTION    5   gmol_penalty (internal, internal, internal),
    FUNCTION    6   gmol_picksplit (internal, internal),
    FUNCTION    7   gmol_same (bytea, bytea, internal),
    @RDKIT_PG_MOL_GIST_SORTSUPPORT@
STORAGE         bytea;

CREATE OPERATOR CLASS gist_qmol_ops
DEFAULT FOR TYPE qmol USING gist
AS
    OPERATOR	3   @> (mol, mol),
    OPERATOR    4   <@ (mol, mol),
    OPERATOR    3   @> (mol, qmol),
    OPERATOR    4   <@ (qmol, mol),
    OPERATOR    6   @= (mol, mol),
    FUNCTION    1   gmol_consistent (bytea, internal, int4),
    FUNCTION    2   gmol_union (bytea, internal),
    FUNCTION    3   gmol_compress (internal),
    FUNCTION    4   gmol_decompress (internal),
    FUNCTION    5   gmol_penalty (internal, internal, internal),
    FUNCTION    6   gmol_picksplit (internal, internal),
    FUNCTION    7   gmol_same (bytea, bytea, internal),
    @RDKIT_PG_QMOL_GIST_SORTSUPPORT@
STORAGE         bytea;

CREATE OPERATOR CLASS gist_bfp_ops
DEFAULT FOR TYPE bfp USING gist
AS
    OPERATOR    1   % (bfp, bfp),
    OPERATOR    2   # (bfp, bfp),
    OPERATOR    3   <%> FOR ORDER BY pg_catalog.float_ops,
    OPERATOR    4   <#> FOR ORDER BY pg_catalog.float_ops,
    FUNCTION    1   gbfp_consistent (internal, bytea, smallint, oid, internal),
    FUNCTION    2   gbfp_union (internal, internal),
    FUNCTION    3   gbfp_compress (internal),
    FUNCTION    4   gbfp_decompress (internal),
    FUNCTION    5   gbfp_penalty (internal, internal, internal),
    FUNCTION    6   gbfp_picksplit (internal, internal),
    FUNCTION    7   gbfp_same (internal, internal, internal),
    FUNCTION    8   (bfp, bfp) gbfp_distance(internal, bytea, smallint, oid),
    FUNCTION    9   gbfp_fetch (internal),
    @RDKIT_PG_BFP_GIST_SORTSUPPORT@
STORAGE         bytea;

CREATE OPERATOR CLASS gist_sfp_ops
DEFAULT FOR TYPE sfp USING gist
AS
    OPERATOR    1   % (sfp, sfp),
    OPERATOR    2   # (sfp, sfp),
    FUNCTION    1   gsfp_consistent (bytea, internal, int4),
    FUNCTION    2   gmol_union (bytea, internal),
    FUNCTION    3   gsfp_compress (internal),
    FUNCTION    4   gmol_decompress (internal),
    FUNCTION    5   gmol_penalty (internal, internal, internal),
    FUNCTION    6   gmol_picksplit (internal, internal),
    FUNCTION    7   gmol_same (bytea, bytea, internal),
STORAGE         bytea;

CREATE OPERATOR CLASS gist_sfp_low_ops
FOR TYPE sfp USING gist
AS
    OPERATOR    1   % (sfp, sfp),
    OPERATOR    2   # (sfp, sfp),
    FUNCTION    1   gslfp_consistent (bytea, internal, int4),
    FUNCTION    2   gslfp_union (bytea, internal),
    FUNCTION    3   gslfp_compress (internal),
    FUNCTION    4   gslfp_decompress (internal),
    FUNCTION    5   gslfp_penalty (internal, internal, internal),
    FUNCTION    6   gslfp_picksplit (internal, internal),
    FUNCTION    7   gslfp_same (bytea, bytea, internal),
STORAGE         bytea;

CREATE OPERATOR CLASS gist_reaction_ops
DEFAULT FOR TYPE reaction USING gist
AS
    OPERATOR	3   @> (reaction, reaction),
    OPERATOR	4   <@ (reaction, reaction),
    OPERATOR	6   @= (reaction, reaction),
    OPERATOR	7   ?> (reaction, reaction),
    OPERATOR	8   ?< (reaction, reaction),
    FUNCTION    1   greaction_consistent (bytea, internal, int4),
    FUNCTION    2   gmol_union (bytea, internal),
    FUNCTION    3   greaction_compress (internal),
    FUNCTION    4   gmol_decompress (internal),
    FUNCTION    5   gmol_penalty (internal, internal, internal),
    FUNCTION    6   gmol_picksplit (internal, internal),
    FUNCTION    7   gmol_same (bytea, bytea, internal),
STORAGE         bytea;


-- Support functions for bfp gin

CREATE FUNCTION gin_bfp_extract_value(bfp, internal)
RETURNS internal
AS 'MODULE_PATHNAME'
LANGUAGE C IMMUTABLE STRICT;

CREATE FUNCTION gin_bfp_extract_query(bfp, internal, int2, internal, internal, internal, internal)
RETURNS internal
AS 'MODULE_PATHNAME'
LANGUAGE C IMMUTABLE STRICT;

CREATE FUNCTION gin_bfp_consistent(internal, int2, bfp, int4, internal, internal, internal, internal)
RETURNS bool
AS 'MODULE_PATHNAME'
LANGUAGE C STABLE STRICT;

CREATE FUNCTION gin_bfp_triconsistent(internal, int2, bfp, int4, internal, internal, internal)
RETURNS bool
AS 'MODULE_PATHNAME'
LANGUAGE C STABLE STRICT;

-- Operator classes for gin

CREATE OPERATOR CLASS gin_bfp_ops
DEFAULT FOR TYPE bfp USING gin
AS
    OPERATOR    1   % (bfp, bfp),
    OPERATOR    2   # (bfp, bfp),
    FUNCTION    1   btint4cmp (int4, int4),
    FUNCTION    2   gin_bfp_extract_value(bfp, internal),
    FUNCTION    3   gin_bfp_extract_query(bfp, internal, int2, internal, internal, internal, internal),
    FUNCTION    4   gin_bfp_consistent(internal, int2, bfp, int4, internal, internal, internal, internal),
    FUNCTION    6   gin_bfp_triconsistent(internal, int2, bfp, int4, internal, internal, internal),
    STORAGE     int4;

--

CREATE OR REPLACE FUNCTION has_reaction_substructmatch(queryreaction char, tablename regclass, columnname text)
  RETURNS SETOF reaction AS
$BODY$
DECLARE
	nof_all_entries real;
	nof_index_matches real;
	match_ratio real;
BEGIN
  SET enable_seqscan=off;
  SET enable_bitmapscan=on;
  SET enable_indexscan=on;
  RAISE NOTICE 'Your query: %', queryreaction;
  EXECUTE 'SELECT COUNT(*) FROM ' || tablename INTO nof_all_entries;
  RAISE NOTICE 'Number of reactions in table: %', nof_all_entries;
  EXECUTE 'SELECT COUNT(*) FROM ' || tablename || ' WHERE ' || quote_ident(columnname) || '?>' || quote_literal(queryreaction) INTO nof_index_matches;
  RAISE NOTICE 'Number of matched reactions in the index: %', nof_index_matches;
  match_ratio := nof_index_matches/nof_all_entries;
  RAISE NOTICE 'Match ratio: %', match_ratio;
  IF match_ratio > 0.7 THEN
    SET enable_seqscan=on;
    SET enable_bitmapscan=off;
    SET enable_indexscan=off;
    IF match_ratio >= 1.0 THEN
      RAISE NOTICE 'Your query matches % percent of the index. You are sure you already have build an index?', match_ratio*100.0;
    END IF;
    RAISE NOTICE 'Your query matches % percent of the index. Executing strategy: SequentialScan. Starting substructure matching..', match_ratio*100.0;
  ELSE
    SET enable_seqscan=off;
    SET enable_bitmapscan=on;
    SET enable_indexscan=on;
    RAISE NOTICE 'Executing strategy: IndexScan and BitMapHeapScan. % matches have to be rechecked. Starting substructure matching...', nof_index_matches;
  END IF;
  RETURN QUERY EXECUTE 'SELECT * FROM ' || tablename || ' WHERE ' || quote_ident(columnname) || '@>' || quote_literal(queryreaction);
END
$BODY$
LANGUAGE plpgsql;


/*** FMCS ***/

CREATE OR REPLACE FUNCTION fmcs_smiles(cstring, cstring)  -- find MCS in 'space' separated SMILES string
    RETURNS cstring
    PARALLEL SAFE
    AS 'MODULE_PATHNAME'
    LANGUAGE C STRICT IMMUTABLE;

CREATE OR REPLACE FUNCTION fmcs_smiles(text, text)  -- find MCS in 'space' separated SMILES string
    RETURNS text
    PARALLEL SAFE
    AS 'SELECT CAST( fmcs_smiles(CAST($1 AS CSTRING), CAST($2 AS CSTRING)) AS text);'
    LANGUAGE SQL IMMUTABLE;

CREATE OR REPLACE FUNCTION fmcs_smiles(text)  -- find MCS in 'space' separated SMILES string WITH default params
    RETURNS text
    PARALLEL SAFE
    AS 'SELECT CAST( fmcs_smiles(CAST($1 AS CSTRING), CAST('''' AS CSTRING)) AS text);'
    LANGUAGE SQL IMMUTABLE;

--// fmcs_smiles aggregate function
CREATE OR REPLACE FUNCTION fmcs_smiles_transition(text, text)
    RETURNS text              -- state_data_type
    AS 'MODULE_PATHNAME'
    PARALLEL SAFE
    LANGUAGE C STRICT IMMUTABLE;
CREATE AGGREGATE fmcs (
    BASETYPE  = text,         -- item type
    SFUNC     = fmcs_smiles_transition, -- transition function
    STYPE     = text,         -- state type
    FINALFUNC = fmcs_smiles   -- final calculation function
);

--// ==========================================
--// fmcs_mols aggregate function
CREATE OR REPLACE FUNCTION fmcs_mols(internal)
    RETURNS text              -- state_data_type
    PARALLEL SAFE
    AS 'MODULE_PATHNAME'
    LANGUAGE C STRICT IMMUTABLE;
CREATE OR REPLACE FUNCTION fmcs_mol_transition(internal, mol)
    RETURNS internal              -- state_data_type
    PARALLEL SAFE
    AS 'MODULE_PATHNAME'
    LANGUAGE C IMMUTABLE;
CREATE AGGREGATE fmcs (
    BASETYPE  = mol,       -- item type
    SFUNC     = fmcs_mol_transition, -- transition function
    STYPE     = internal,       -- state type
    FINALFUNC = fmcs_mols  -- final calculation function
);
--// ==========================================

/*
use:
SELECT fmcs_smiles(CAST(str AS CSTRING), CAST('{"Timeout": 7}' AS CSTRING)) FROM (SELECT string_agg(str,' ') AS str FROM testsmiles) AS str;
SELECT fmcs_smiles(str, '{"Timeout": 7}') FROM (SELECT string_agg(str,' ') AS str FROM testsmiles) AS str;
SELECT fmcs_smiles(str) FROM (SELECT string_agg(str,' ') AS str FROM testsmiles) AS str;
SELECT fmcs_smiles(str) FROM (SELECT string_agg(str,' ') AS str FROM testsmiles GROUP BY gid) AS str;
------ aggregate function -------
select fmcs(str) from testsmiles group by gid;
select fmcs(mol_from_smiles(CAST(str AS CSTRING))) from testsmiles group by gid;

where testsmiles is a table like:
DROP  TABLE testsmiles;
CREATE TABLE testsmiles (
  gid int NOT NULL,         -- Group ID
  str VARCHAR(16) NOT NULL  -- mol SMILES
);
INSERT INTO testsmiles (gid,str) VALUES (1,'CCC');
INSERT INTO testsmiles (gid,str) VALUES (1,'CCCC');
INSERT INTO testsmiles (gid,str) VALUES (2,'CCCNC');
INSERT INTO testsmiles (gid,str) VALUES (2,'CNCCC');
SELECT * FROM testsmiles;

result is:
  fmcs_smiles
----------------
 [#6]-[#6]-[#6]
(1 row)
*/