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//
// Copyright (C) 2024 Gareth Jones, Glysade LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
%include <boost_shared_ptr.i>
%shared_ptr(RDKit::QueryAtom)
%shared_ptr(RDKit::QueryBond)
// Adapted from the Python Wrappers
%{
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <RDGeneral/types.h>
%}
%include <GraphMol/RDKitBase.h>;
%include <GraphMol/RDKitQueries.h>;
%include <RDGeneral/types.h>;
/*
NOTE: it looks like there is a typo in the below code
ATOM_GREATER_QUERY is intentionally being used for the LessQueryAtom
and ATOM_LESS_QUERY for GreaterQueryAtom in the python API.
The C++ API is internally consistent and logical, but having
AtomNumLessQueryAtom(6) return atoms where 6 is less than their atomic
number feels backwards in Python.
*/
%define QAFUNC1(funcname, func, type)
%inline %{
boost::shared_ptr<RDKit::QueryAtom> funcname ## EqualsQueryAtom(type val, bool negate=false) {
boost::shared_ptr<RDKit::QueryAtom> res(new RDKit::QueryAtom());
res->setQuery(RDKit:: ## func(val));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
boost::shared_ptr<RDKit::QueryAtom> funcname ## LessQueryAtom(type val, bool negate=false) {
boost::shared_ptr<RDKit::QueryAtom> res(new RDKit::QueryAtom());
res->setQuery(
RDKit:: ## func <RDKit::ATOM_GREATER_QUERY>(val, std::string( # funcname "Less")));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
boost::shared_ptr<RDKit::QueryAtom> funcname ## GreaterQueryAtom(type val, bool negate=false) {
boost::shared_ptr<RDKit::QueryAtom> res(new RDKit::QueryAtom());
res->setQuery(
RDKit:: ## func <RDKit::ATOM_LESS_QUERY>(val, std::string(# funcname "Greater")));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
%}
%enddef
%define QAFUNC2(funcname, func, type)
%inline %{
boost::shared_ptr<RDKit::QueryAtom> funcname(bool negate=false) {
boost::shared_ptr<RDKit::QueryAtom> res(new RDKit::QueryAtom());
res->setQuery(RDKit:: ## func());
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
%}
%enddef
QAFUNC1(AtomNum, makeAtomNumQuery, int);
QAFUNC1(ExplicitValence, makeAtomExplicitValenceQuery, int);
QAFUNC1(TotalValence, makeAtomTotalValenceQuery, int);
QAFUNC1(ExplicitDegree, makeAtomExplicitDegreeQuery, int);
QAFUNC1(TotalDegree, makeAtomTotalDegreeQuery, int);
QAFUNC1(NonHydrogenDegree, makeAtomNonHydrogenDegreeQuery, int);
QAFUNC1(HCount, makeAtomHCountQuery, int);
QAFUNC1(Mass, makeAtomMassQuery, int);
QAFUNC1(Isotope, makeAtomIsotopeQuery, int);
QAFUNC1(FormalCharge, makeAtomFormalChargeQuery, int);
QAFUNC1(Hybridization, makeAtomHybridizationQuery, int);
QAFUNC1(InNRings, makeAtomInNRingsQuery, int);
QAFUNC1(MinRingSize, makeAtomMinRingSizeQuery, int);
QAFUNC1(RingBondCount, makeAtomRingBondCountQuery, int);
QAFUNC1(NumRadicalElectrons, makeAtomNumRadicalElectronsQuery, int);
QAFUNC1(NumHeteroatomNeighbors, makeAtomNumHeteroatomNbrsQuery, int);
QAFUNC1(NumAliphaticHeteroatomNeighbors,
makeAtomNumAliphaticHeteroatomNbrsQuery, int);
QAFUNC2(IsUnsaturatedQueryAtom, makeAtomUnsaturatedQuery, int);
QAFUNC2(IsAromaticQueryAtom, makeAtomAromaticQuery, int);
QAFUNC2(IsAliphaticQueryAtom, makeAtomAliphaticQuery, int);
QAFUNC2(IsInRingQueryAtom, makeAtomInRingQuery, int);
QAFUNC2(HasChiralTagQueryAtom, makeAtomHasChiralTagQuery, int);
QAFUNC2(MissingChiralTagQueryAtom, makeAtomMissingChiralTagQuery, int);
QAFUNC2(IsBridgeheadQueryAtom, makeAtomIsBridgeheadQuery, int);
QAFUNC2(AAtomQueryAtom, makeAAtomQuery, int);
QAFUNC2(AHAtomQueryAtom, makeAHAtomQuery, int);
QAFUNC2(QAtomQueryAtom, makeQAtomQuery, int);
QAFUNC2(QHAtomQueryAtom, makeQHAtomQuery, int);
QAFUNC2(XAtomQueryAtom, makeXAtomQuery, int);
QAFUNC2(XHAtomQueryAtom, makeXHAtomQuery, int);
QAFUNC2(MAtomQueryAtom, makeMAtomQuery, int);
QAFUNC2(MHAtomQueryAtom, makeMHAtomQuery, int);
%{
template <class Ob, class Ret, class T>
boost::shared_ptr<Ret> PropQuery(const std::string &propname, const T &v, bool negate) {
boost::shared_ptr<Ret> res(new Ret());
res->setQuery(RDKit::makePropQuery<Ob, T>(propname, v));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
template <class Ob, class Ret, class T>
boost::shared_ptr<Ret> PropQueryWithTol(const std::string &propname, const T &v, bool negate,
const T &tol = T()) {
boost::shared_ptr<Ret> res(new Ret());
res->setQuery(RDKit::makePropQuery<Ob, T>(propname, v, tol));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
template <class Ob, class Ret>
boost::shared_ptr<Ret> PropQueryWithTol(const std::string &propname, const ExplicitBitVect &v,
bool negate=false, float tol = 0.0) {
boost::shared_ptr<Ret> res(new Ret());
res->setQuery(RDKit::makePropQuery<Ob>(propname, v, tol));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
boost::shared_ptr<RDKit::QueryAtom> HasPropQueryAtom(const std::string &propname, bool negate=false) {
boost::shared_ptr<RDKit::QueryAtom> res(new RDKit::QueryAtom());
res->setQuery(RDKit::makeHasPropQuery<RDKit::Atom>(propname));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
boost::shared_ptr<RDKit::QueryAtom> HasIntPropWithValueQueryAtom(const std::string &propname, int val, bool negate=false) {
return PropQuery<RDKit::Atom, RDKit::QueryAtom, int>(propname, val, negate);
}
boost::shared_ptr<RDKit::QueryAtom> HasBoolPropWithValueQueryAtom(const std::string &propname, bool val, bool negate=false) {
return PropQuery<RDKit::Atom, RDKit::QueryAtom, bool>(propname, val, negate);
}
boost::shared_ptr<RDKit::QueryAtom> HasStringPropWithValueQueryAtom(const std::string &propname, const std::string &val, bool negate=false) {
return PropQuery<RDKit::Atom, RDKit::QueryAtom, std::string>(propname, val, negate);
}
boost::shared_ptr<RDKit::QueryAtom> HasDoublePropWithValueQueryAtom(const std::string &propname, double val, bool negate=false, double tol=0) {
return PropQueryWithTol<RDKit::Atom, RDKit::QueryAtom, double>(propname, val, negate, tol);
}
boost::shared_ptr<RDKit::QueryAtom> HasBitVectPropWithValueQueryAtom(const std::string &propname, const ExplicitBitVect &val, bool negate=false, float tol=0) {
return PropQueryWithTol<RDKit::Atom, RDKit::QueryAtom>(propname, val, negate, tol);
}
boost::shared_ptr<RDKit::QueryBond> HasPropQueryBond(const std::string &propname, bool negate=false) {
boost::shared_ptr<RDKit::QueryBond> res(new RDKit::QueryBond());
res->setQuery(RDKit::makeHasPropQuery<RDKit::Bond>(propname));
if (negate) {
res->getQuery()->setNegation(true);
}
return res;
}
boost::shared_ptr<RDKit::QueryBond> HasIntPropWithValueQueryBond(const std::string &propname, int val, bool negate=false) {
return PropQuery<RDKit::Bond, RDKit::QueryBond, int>(propname, val, negate);
}
boost::shared_ptr<RDKit::QueryBond> HasBoolPropWithValueQueryBond(const std::string &propname, bool val, bool negate=false) {
return PropQuery<RDKit::Bond, RDKit::QueryBond, bool>(propname, val, negate);
}
boost::shared_ptr<RDKit::QueryBond> HasStringPropWithValueQueryBond(const std::string &propname, const std::string &val, bool negate=false) {
return PropQuery<RDKit::Bond, RDKit::QueryBond, std::string>(propname, val, negate);
}
boost::shared_ptr<RDKit::QueryBond> HasDoublePropWithValueQueryBond(const std::string &propname, double val, bool negate=false, double tol=0) {
return PropQueryWithTol<RDKit::Bond, RDKit::QueryBond, double>(propname, val, negate, tol);
}
%}
boost::shared_ptr<RDKit::QueryAtom> HasPropQueryAtom(const std::string &propname, bool negate=false);
boost::shared_ptr<RDKit::QueryBond> HasPropQueryBond(const std::string &propname, bool negate=false);
boost::shared_ptr<RDKit::QueryAtom> HasIntPropWithValueQueryAtom(const std::string &propname, int val, bool negate=false);
boost::shared_ptr<RDKit::QueryAtom> HasBoolPropWithValueQueryAtom(const std::string &propname, bool val, bool negate=false);
boost::shared_ptr<RDKit::QueryAtom> HasStringPropWithValueQueryAtom(const std::string &propname, const std::string &val, bool negate=false);
boost::shared_ptr<RDKit::QueryAtom> HasDoublePropWithValueQueryAtom(const std::string &propname, double val, bool negate=false, double tol=0);
boost::shared_ptr<RDKit::QueryAtom> HasBitVectPropWithValueQueryAtom(const std::string &propname, const ExplicitBitVect &val, bool negate=false, float tol=0);
boost::shared_ptr<RDKit::QueryBond> HasPropQueryBond(const std::string &propname, bool negate=false);
boost::shared_ptr<RDKit::QueryBond> HasIntPropWithValueQueryBond(const std::string &propname, int val, bool negate=false);
boost::shared_ptr<RDKit::QueryBond> HasBoolPropWithValueQueryBond(const std::string &propname, bool val, bool negate=false);
boost::shared_ptr<RDKit::QueryBond> HasStringPropWithValueQueryBond(const std::string &propname, const std::string &val, bool negate=false);
boost::shared_ptr<RDKit::QueryBond> HasDoublePropWithValueQueryBond(const std::string &propname, double val, bool negate=false, double tol=0);
%extend RDKit::QueryAtom {
void ExpandQuery(const RDKit::QueryAtom *other, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true) {
PRECONDITION(other, "bad atoms");
if (other->hasQuery()) {
const RDKit::QueryAtom::QUERYATOM_QUERY *qry = other->getQuery();
($self)->expandQuery(qry->copy(), how, maintainOrder);
}
}
void setQuery(const RDKit::QueryAtom *other) {
PRECONDITION(other, "bad atoms");
if (other->hasQuery()) {
($self)->setQuery(other->getQuery()->copy());
}
}
}
%extend RDKit::Atom {
void ExpandQuery(const RDKit::QueryAtom *other, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true) {
PRECONDITION(other, "bad atoms");
if (other->hasQuery()) {
const RDKit::QueryAtom::QUERYATOM_QUERY *qry = other->getQuery();
($self)->expandQuery(qry->copy(), how, maintainOrder);
}
}
void setQuery(const RDKit::QueryAtom *other) {
PRECONDITION(other, "bad atoms");
if (other->hasQuery()) {
($self)->setQuery(other->getQuery()->copy());
}
}
}
%extend RDKit::QueryBond {
void ExpandQuery(const RDKit::QueryBond *other, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true) {
PRECONDITION(other, "bad bonds");
if (other->hasQuery()) {
const RDKit::QueryBond::QUERYBOND_QUERY *qry = other->getQuery();
($self)->expandQuery(qry->copy(), how, maintainOrder);
}
}
void SetQuery(const RDKit::QueryBond *other) {
PRECONDITION(other, "bad bonds");
if (other->hasQuery()) {
($self)->setQuery(other->getQuery()->copy());
}
}
}
%extend RDKit::Bond {
void ExpandQuery(const RDKit::QueryBond *other, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true) {
PRECONDITION(other, "bad bonds");
if (other->hasQuery()) {
const RDKit::QueryBond::QUERYBOND_QUERY *qry = other->getQuery();
($self)->expandQuery(qry->copy(), how, maintainOrder);
}
}
void SetQuery(const RDKit::QueryBond *other) {
PRECONDITION(other, "bad bonds");
if (other->hasQuery()) {
($self)->setQuery(other->getQuery()->copy());
}
}
}
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