C++ (Cpp) ATOM_EQUALS_QUERY 예제들

예제 #1

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomIsotopeQuery(int what) {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(what, queryAtomIsotope);
  res->setDescription("AtomIsotope");
  return res;
}

예제 #2

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomFormalChargeQuery(int what) {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(what, queryAtomFormalCharge);
  res->setDescription("AtomFormalCharge");
  return res;
}

예제 #3

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomUnsaturatedQuery() {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(true, queryAtomUnsaturated);
  res->setDescription("AtomUnsaturated");
  return res;
}

예제 #4

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomMassQuery(int what) {
  ATOM_EQUALS_QUERY *res = makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(
      massIntegerConversionFactor * what, queryAtomMass);
  res->setDescription("AtomMass");
  return res;
}

예제 #5

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomInRingOfSizeQuery(int tgt) {
  RANGE_CHECK(3, tgt, 20);
  ATOM_EQUALS_QUERY *res = new ATOM_EQUALS_QUERY;
  res->setVal(tgt);
  switch (tgt) {
    case 3:
      res->setDataFunc(queryAtomIsInRingOfSize<3>);
      break;
    case 4:
      res->setDataFunc(queryAtomIsInRingOfSize<4>);
      break;
    case 5:
      res->setDataFunc(queryAtomIsInRingOfSize<5>);
      break;
    case 6:
      res->setDataFunc(queryAtomIsInRingOfSize<6>);
      break;
    case 7:
      res->setDataFunc(queryAtomIsInRingOfSize<7>);
      break;
    case 8:
      res->setDataFunc(queryAtomIsInRingOfSize<8>);
      break;
    case 9:
      res->setDataFunc(queryAtomIsInRingOfSize<9>);
      break;
    case 10:
      res->setDataFunc(queryAtomIsInRingOfSize<10>);
      break;
    case 11:
      res->setDataFunc(queryAtomIsInRingOfSize<11>);
      break;
    case 12:
      res->setDataFunc(queryAtomIsInRingOfSize<12>);
      break;
    case 13:
      res->setDataFunc(queryAtomIsInRingOfSize<13>);
      break;
    case 14:
      res->setDataFunc(queryAtomIsInRingOfSize<14>);
      break;
    case 15:
      res->setDataFunc(queryAtomIsInRingOfSize<15>);
      break;
    case 16:
      res->setDataFunc(queryAtomIsInRingOfSize<16>);
      break;
    case 17:
      res->setDataFunc(queryAtomIsInRingOfSize<17>);
      break;
    case 18:
      res->setDataFunc(queryAtomIsInRingOfSize<18>);
      break;
    case 19:
      res->setDataFunc(queryAtomIsInRingOfSize<19>);
      break;
    case 20:
      res->setDataFunc(queryAtomIsInRingOfSize<20>);
      break;
  }

  res->setDescription("AtomRingSize");
  return res;
}

예제 #6

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomAliphaticQuery() {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(true, queryAtomAliphatic);
  res->setDescription("AtomIsAliphatic");
  return res;
}

예제 #7

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomImplicitHCountQuery(int what) {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(what, queryAtomImplicitHCount);
  res->setDescription("AtomImplicitHCount");
  return res;
}

예제 #8

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomHasImplicitHQuery() {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(true, queryAtomHasImplicitH);
  res->setDescription("AtomHasImplicitH");
  return res;
}

예제 #9

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomExplicitDegreeQuery(int what) {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(what, queryAtomExplicitDegree);
  res->setDescription("AtomExplicitDegree");
  return res;
}

예제 #10

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

ATOM_EQUALS_QUERY *makeAtomTotalValenceQuery(int what) {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(what, queryAtomTotalValence);
  res->setDescription("AtomTotalValence");
  return res;
}

예제 #11

파일: QueryOps.cpp 프로젝트: ASKCOS/rdkit

//! returns a Query for matching atoms with a particular number of ring bonds
ATOM_EQUALS_QUERY *makeAtomRingBondCountQuery(int what) {
  ATOM_EQUALS_QUERY *res = new AtomRingQuery(what);
  res->setDescription("AtomRingBondCount");
  res->setDataFunc(queryAtomRingBondCount);
  return res;
};

예제 #12

파일: querytest.cpp 프로젝트: abradle/rdkit

void test3() {
  BOOST_LOG(rdErrorLog) << "---------------------- Test3" << std::endl;
  Mol m;

  Atom *a = new Atom(6);
  // we copy in addAtom, so this is safe
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  delete a;
  m.addBond(0, 1, Bond::SINGLE);
  m.addBond(1, 2, Bond::DOUBLE);
  m.addBond(2, 3, Bond::SINGLE);
  m.addBond(3, 4, Bond::DOUBLE);
  m.addBond(4, 5, Bond::SINGLE);
  m.addBond(5, 0, Bond::DOUBLE);
  m.addBond(5, 6, Bond::SINGLE);
  MolOps::sanitizeMol(m);

  ATOM_EQUALS_QUERY *aeq = makeAtomExplicitDegreeQuery(3);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;
  aeq = makeAtomExplicitDegreeQuery(2);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomHCountQuery(1);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInNRingsQuery(1);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInNRingsQuery(0);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomAromaticQuery();
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomAliphaticQuery();
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInRingQuery();
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  aeq->setNegation(true);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInRingOfSizeQuery(6);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  aeq->setNegation(true);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInRingOfSizeQuery(5);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  aeq->setNegation(true);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  BOND_EQUALS_QUERY *beq = makeBondIsInRingQuery();
  CHECK_INVARIANT(beq->Match(m.getBondWithIdx(0)), "");
  CHECK_INVARIANT(!beq->Match(m.getBondWithIdx(6)), "");
  CHECK_INVARIANT(beq->Match(m.getBondBetweenAtoms(0, 1)), "");
  CHECK_INVARIANT(beq->Match(m.getBondBetweenAtoms(1, 0)), "");
  CHECK_INVARIANT(!beq->Match(m.getBondBetweenAtoms(5, 6)), "");
  CHECK_INVARIANT(!beq->Match(m.getBondBetweenAtoms(6, 5)), "");

  BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}

예제 #13

파일: QueryOps.cpp 프로젝트: ashwin/rdkit

ATOM_EQUALS_QUERY *makeAtomInNRingsQuery(int what){
  ATOM_EQUALS_QUERY *res;
  res = makeAtomSimpleQuery(what,queryIsAtomInNRings);
  res->setDescription("AtomInNRings");
  return res;
}