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72de596280abc1c29b5353e35b90f5de3ddce5ae
rdkit/Code/GraphMol/resMolSupplierTest.cpp
Paolo Tosco 72de596280 - implemented correct resonance structure sorting for degenerate cases 
- moved classes that do not need being exposed in Resonance.h to Resonance.cpp
- added the ALLOW_CHARGE_SEPARATION flag: now by default charge
  separation structures are not displayed if there's at least one
  structure with no charge separation
- TODO
  * add SWIG wrappers
  * add a few test tp resMolSupplierTest.cpp
2015-10-23 18:41:53 +01:00

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#include <iostream>
#include <string>
#include <map>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/FileParsers/MolWriters.h>
#include <GraphMol/MolOps.h>
#include <GraphMol/Resonance.h>
using namespace RDKit;
void addFormalChargeIndices(const ROMol *mol,
std::map<unsigned int, int> &fcMap) {
for (ROMol::ConstAtomIterator it = mol->beginAtoms();
it != mol->endAtoms(); ++it) {
int fc = (*it)->getFormalCharge();
unsigned int idx = (*it)->getIdx();
if (fc) {
if (fcMap.find(idx) == fcMap.end())
fcMap[idx] = fc;
else
fcMap[idx] += fc;
}
}
}
int getTotalFormalCharge(const ROMol *mol) {
int totalFormalCharge = 0;
for (ROMol::ConstAtomIterator it = mol->beginAtoms();
it != mol->endAtoms(); ++it)
totalFormalCharge += (*it)->getFormalCharge();
return totalFormalCharge;
}
void cmpFormalChargeBondOrder(const ROMol *mol1, const ROMol *mol2) {
TEST_ASSERT(mol1->getNumAtoms() == mol2->getNumAtoms());
TEST_ASSERT(mol1->getNumBonds() == mol2->getNumBonds());
for (unsigned int i = 0; i < mol1->getNumAtoms(); ++i)
TEST_ASSERT(mol1->getAtomWithIdx(i)->getFormalCharge()
== mol2->getAtomWithIdx(i)->getFormalCharge());
for (unsigned int i = 0; i < mol1->getNumBonds(); ++i)
TEST_ASSERT(mol1->getBondWithIdx(i)->getBondType()
== mol2->getBondWithIdx(i)->getBondType());
}
void testBaseFunctionality() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testBaseFunctionality" << std::endl;
RWMol *mol = SmilesToMol("NC(=[NH2+])c1ccc(cc1)C(=O)[O-]");
int totalFormalCharge = getTotalFormalCharge(mol);
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 4);
TEST_ASSERT(((*resMolSuppl)[0]->getBondBetweenAtoms(0, 1)->getBondType()
!= (*resMolSuppl)[1]->getBondBetweenAtoms(0, 1)->getBondType())
|| ((*resMolSuppl)[0]->getBondBetweenAtoms(9, 10)->getBondType()
!= (*resMolSuppl)[1]->getBondBetweenAtoms(9, 10)->getBondType()));
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::KEKULE_ALL);
TEST_ASSERT(resMolSuppl->length() == 8);
std::map<Bond::BondType, bool> bondTypeMap;
// check that we actually have two alternate Kekule structures
bondTypeMap[(*resMolSuppl)[0]->getBondBetweenAtoms
(3, 4)->getBondType()] = true;
bondTypeMap[(*resMolSuppl)[1]->getBondBetweenAtoms
(3, 4)->getBondType()] = true;
TEST_ASSERT(bondTypeMap.size() == 2);
bondTypeMap.clear();
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_INCOMPLETE_OCTETS
| ResonanceMolSupplier::UNCONSTRAINED_CATIONS
| ResonanceMolSupplier::UNCONSTRAINED_ANIONS);
TEST_ASSERT(resMolSuppl->length() == 32);
for (unsigned int i = 0; i < resMolSuppl->length(); ++i) {
ROMol *resMol = (*resMolSuppl)[i];
TEST_ASSERT(getTotalFormalCharge(resMol) == totalFormalCharge);
delete resMol;
}
while (!resMolSuppl->atEnd()) {
ROMol *resMol = resMolSuppl->next();
TEST_ASSERT(getTotalFormalCharge(resMol) == totalFormalCharge);
delete resMol;
}
resMolSuppl->reset();
cmpFormalChargeBondOrder((*resMolSuppl)[0], resMolSuppl->next());
resMolSuppl->moveTo(12);
cmpFormalChargeBondOrder((*resMolSuppl)[12], resMolSuppl->next());
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_INCOMPLETE_OCTETS
| ResonanceMolSupplier::UNCONSTRAINED_CATIONS
| ResonanceMolSupplier::UNCONSTRAINED_ANIONS, 10);
TEST_ASSERT(resMolSuppl->length() == 10);
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_INCOMPLETE_OCTETS
| ResonanceMolSupplier::UNCONSTRAINED_CATIONS
| ResonanceMolSupplier::UNCONSTRAINED_ANIONS, 0);
std::cerr << "resMolSuppl->length() = " << resMolSuppl->length() << std::endl;
TEST_ASSERT(resMolSuppl->length() == 0);
delete resMolSuppl;
}
void testBenzylCation() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testBenzylCation" << std::endl;
RWMol *mol = SmilesToMol("[CH2+]c1ccccc1");
ResonanceMolSupplier *resMolSuppl;
std::map<unsigned int, int> fcMap;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 4);
while (!resMolSuppl->atEnd()) {
ROMol *resMol = resMolSuppl->next();
addFormalChargeIndices(resMol, fcMap);
delete resMol;
}
unsigned int indices[] = { 0, 2, 4, 6 };
for (unsigned int i = 0;
i < sizeof(indices) / sizeof(unsigned int); ++i) {
TEST_ASSERT(fcMap.find(indices[i]) != fcMap.end());
TEST_ASSERT(fcMap[indices[i]] == 1);
}
delete resMolSuppl;
}
void testBenzylAnion() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testBenzylAnion" << std::endl;
RWMol *mol = SmilesToMol("[CH2-]c1ccccc1");
ResonanceMolSupplier *resMolSuppl;
std::map<unsigned int, int> fcMap;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 4);
while (!resMolSuppl->atEnd()) {
ROMol *resMol = resMolSuppl->next();
addFormalChargeIndices(resMol, fcMap);
delete resMol;
}
unsigned int indices[] = { 0, 2, 4, 6 };
for (unsigned int i = 0;
i < sizeof(indices) / sizeof(unsigned int); ++i) {
TEST_ASSERT(fcMap.find(indices[i]) != fcMap.end());
TEST_ASSERT(fcMap[indices[i]] == -1);
}
delete resMolSuppl;
}
void testButadiene() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testButadiene" << std::endl;
RWMol *mol = SmilesToMol("C=CC=C");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 1);
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_INCOMPLETE_OCTETS
| ResonanceMolSupplier::UNCONSTRAINED_CATIONS
| ResonanceMolSupplier::UNCONSTRAINED_ANIONS
| ResonanceMolSupplier::ALLOW_CHARGE_SEPARATION);
TEST_ASSERT(resMolSuppl->length() == 3);
std::map<unsigned int, int> fcMap;
while (!resMolSuppl->atEnd()) {
ROMol *resMol = resMolSuppl->next();
addFormalChargeIndices(resMol, fcMap);
delete resMol;
}
unsigned int indices[] = { 0, 3 };
for (unsigned int i = 0;
i < sizeof(indices) / sizeof(unsigned int); ++i) {
TEST_ASSERT(fcMap.find(indices[i]) != fcMap.end());
TEST_ASSERT(fcMap[indices[i]] == 0);
}
delete resMolSuppl;
}
void testZwitterion() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testZwitterion" << std::endl;
RWMol *mol = SmilesToMol("NC=CC=CC=O");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 1);
ROMol *mol0 = (*resMolSuppl)[0];
TEST_ASSERT(mol0->getAtomWithIdx(0)->getFormalCharge() == 0);
TEST_ASSERT(mol0->getAtomWithIdx(6)->getFormalCharge() == 0);
delete mol0;
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_CHARGE_SEPARATION);
TEST_ASSERT(resMolSuppl->length() == 2);
mol0 = (*resMolSuppl)[0];
ROMol *mol1 = (*resMolSuppl)[1];
TEST_ASSERT(mol1->getAtomWithIdx(0)->getFormalCharge() == 1);
TEST_ASSERT(mol1->getAtomWithIdx(6)->getFormalCharge() == -1);
delete mol1;
delete resMolSuppl;
}
void testChargeMigration() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testChargeMigration" << std::endl;
RWMol *mol = SmilesToMol("C=CC=CC=C[CH2+]");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 4);
std::map<unsigned int, int> fcMap;
while (!resMolSuppl->atEnd()) {
ROMol *resMol = resMolSuppl->next();
addFormalChargeIndices(resMol, fcMap);
delete resMol;
}
unsigned int indices[] = { 0, 2, 4, 6 };
for (unsigned int i = 0;
i < sizeof(indices) / sizeof(unsigned int); ++i) {
TEST_ASSERT(fcMap.find(indices[i]) != fcMap.end());
TEST_ASSERT(fcMap[indices[i]] == 1);
}
delete resMolSuppl;
}
void testChargeSeparation1() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testChargeSeparation1" << std::endl;
RWMol *mol = SmilesToMol("[NH2+]=C1C=CC(C=C1)=CN=CN");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 3);
std::map<unsigned int, int> fcMap;
for (unsigned int i = 0; i < 3; ++i) {
ROMol *resMol = (*resMolSuppl)[i];
addFormalChargeIndices(resMol, fcMap);
delete resMol;
}
unsigned int indices[] = { 0, 8, 10 };
for (unsigned int i = 0;
i < sizeof(indices) / sizeof(unsigned int); ++i) {
TEST_ASSERT(fcMap.find(indices[i]) != fcMap.end());
TEST_ASSERT(fcMap[indices[i]] == 1);
}
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_CHARGE_SEPARATION);
TEST_ASSERT(resMolSuppl->length() == 4);
resMolSuppl->moveTo(3);
ROMol *resMol = resMolSuppl->next();
TEST_ASSERT(resMol->getAtomWithIdx(0)->getFormalCharge() == 1);
TEST_ASSERT(resMol->getAtomWithIdx(10)->getFormalCharge() == 1);
TEST_ASSERT(resMol->getAtomWithIdx(8)->getFormalCharge() == -1);
delete resMol;
delete resMolSuppl;
}
void testChargeSeparation2() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testChargeSeparation2" << std::endl;
RWMol *mol = SmilesToMol("NC(C(=O)[O-])=CC=CC=O");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 2);
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_CHARGE_SEPARATION);
TEST_ASSERT(resMolSuppl->length() == 8);
// less charge separation in the first 2,
// more charge separation in the last 6
// the last 4 feature carbanions
std::map<unsigned int, int> fcMap;
for (unsigned int i = 0; i < 2; ++i) {
ROMol *resMol = (*resMolSuppl)[i];
addFormalChargeIndices(resMol, fcMap);
TEST_ASSERT(fcMap.size() == 1);
fcMap.clear();
delete resMol;
}
for (unsigned int i = 2; i < 8; ++i) {
ROMol *resMol = (*resMolSuppl)[i];
addFormalChargeIndices(resMol, fcMap);
TEST_ASSERT(fcMap.size() == 3);
fcMap.clear();
delete resMol;
}
for (unsigned int i = 0; i < 4; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveCarbanion = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 6)
&& ((*it)->getFormalCharge() == -1))
haveCarbanion = true;
}
TEST_ASSERT(!haveCarbanion);
delete resMol;
}
for (unsigned int i = 4; i < 8; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveCarbanion = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 6)
&& ((*it)->getFormalCharge() == -1))
haveCarbanion = true;
}
TEST_ASSERT(haveCarbanion);
delete resMol;
}
delete resMolSuppl;
}
void testMultipleConjGroups1() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testMultipleConjGroups1" << std::endl;
RWMol *mol = SmilesToMol("NC(C(=O)[O-])=CC=C(CCC(=O)[O-])C=O");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_CHARGE_SEPARATION);
TEST_ASSERT(resMolSuppl->length() == 16);
for (unsigned int i = 0; i < 8; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveCarbanion = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 6)
&& ((*it)->getFormalCharge() == -1))
haveCarbanion = true;
}
TEST_ASSERT(!haveCarbanion);
delete resMol;
}
for (unsigned int i = 8; i < 16; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveCarbanion = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 6)
&& ((*it)->getFormalCharge() == -1))
haveCarbanion = true;
}
TEST_ASSERT(haveCarbanion);
delete resMol;
}
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_CHARGE_SEPARATION, 8);
TEST_ASSERT(resMolSuppl->length() == 8);
for (unsigned int i = 0; i < 8; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveCarbanion = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 6)
&& ((*it)->getFormalCharge() == -1))
haveCarbanion = true;
}
TEST_ASSERT(!haveCarbanion);
delete resMol;
}
delete resMolSuppl;
}
void testMultipleConjGroups2() {
// if breadth-first resonance structure enumeration works properly
// all N(2-) should be at the end of the supplier
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testMultipleConjGroups2" << std::endl;
RWMol *mol = SmilesToMol("[N-]=[N+]=NCN=[N+]=[N-]");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 9);
bool haveFirstDoubleNeg = false;
for (unsigned int i = 0; i < resMolSuppl->length(); ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveDoubleNeg = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 7)
&& ((*it)->getFormalCharge() == -2))
haveDoubleNeg = true;
}
if (!haveFirstDoubleNeg && haveDoubleNeg)
haveFirstDoubleNeg = true;
TEST_ASSERT(!haveFirstDoubleNeg
|| (haveFirstDoubleNeg && haveDoubleNeg));
delete resMol;
}
delete resMolSuppl;
}
void testDimethylMalonate() {
// carbanion should be last
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testDimethylMalonate" << std::endl;
RWMol *mol = SmilesToMol("COC(=O)[CH-]C(=O)OC");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 3);
for (unsigned int i = 0; i < 3; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveCarbanion = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 6)
&& ((*it)->getFormalCharge() == -1))
haveCarbanion = true;
}
TEST_ASSERT(((i < 2) && !haveCarbanion)
|| ((i == 2) && haveCarbanion));
delete resMol;
}
delete resMolSuppl;
}
void testMethylAcetate() {
// cation on oxygen should appear only when UNCONSTRAINED_CATIONS
// and ALLOW_CHARGE_SEPARATION are set
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testMethylAcetate" << std::endl;
RWMol *mol = SmilesToMol("CC(=O)OC");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 1);
const ROMol *resMol = (*resMolSuppl)[0];
bool haveCation = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 8)
&& ((*it)->getFormalCharge() == 1))
haveCation = true;
}
delete resMol;
TEST_ASSERT(!haveCation);
delete resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol,
ResonanceMolSupplier::ALLOW_CHARGE_SEPARATION
| ResonanceMolSupplier::UNCONSTRAINED_CATIONS);
TEST_ASSERT(resMolSuppl->length() == 2);
for (unsigned int i = 0; i < 2; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
bool haveCation = false;
for (ROMol::ConstAtomIterator it = resMol->beginAtoms();
it != resMol->endAtoms(); ++it) {
if (((*it)->getAtomicNum() == 8)
&& ((*it)->getFormalCharge() == 1))
haveCation = true;
}
TEST_ASSERT(((i == 0) && !haveCation)
|| ((i == 1) && haveCation));
delete resMol;
}
delete resMolSuppl;
}
void testPyranium2_6dicarboxylate() {
// when there is no alternative cation on elements right of N
// should be accepted even though the total formal charge is not
// positive
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testPyranium2_6dicarboxylate" << std::endl;
RWMol *mol = SmilesToMol("[o+]1c(C(=O)[O-])cccc1C(=O)[O-]");
ResonanceMolSupplier *resMolSuppl;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
TEST_ASSERT(resMolSuppl->length() == 4);
for (unsigned int i = 0; i < 4; ++i) {
const ROMol *resMol = (*resMolSuppl)[i];
TEST_ASSERT(resMol->getAtomWithIdx(0)->getFormalCharge() == 1);
delete resMol;
}
delete resMolSuppl;
}
void testSubstructMatchAcetate() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testSubstructMatchAcetate" << std::endl;
RWMol *mol = SmilesToMol("CC(=O)[O-]");
RWMol *query = SmartsToMol("C(=O)[O-]");
ResonanceMolSupplier *resMolSuppl;
unsigned int n;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
std::vector<MatchVectType> matchVect;
n = SubstructMatch(*mol, *query, matchVect,
false, true, false, false);
TEST_ASSERT(n == 1);
matchVect.clear();
n = SubstructMatch(*resMolSuppl, *query, matchVect,
false, true, false, false);
TEST_ASSERT(n == 2);
delete mol;
delete query;
delete resMolSuppl;
}
void testSubstructMatchDMAP() {
BOOST_LOG(rdInfoLog) << "-----------------------\n"
<< "testSubstructMatchDMAP" << std::endl;
RWMol *mol = SmilesToMol("C(C)Nc1cc[nH+]cc1");
RWMol *query = SmartsToMol("[#7+]");
ResonanceMolSupplier *resMolSuppl;
unsigned int n;
MatchVectType p;
resMolSuppl = new ResonanceMolSupplier((ROMol &)*mol);
std::vector<MatchVectType> matchVect;
n = SubstructMatch(*mol, *query, matchVect,
false, true, false, false);
TEST_ASSERT((n == 1) && (matchVect.size() == 1));
p = matchVect[0];
TEST_ASSERT((p.size() == 1) && (p[0].second == 6));
matchVect.clear();
n = SubstructMatch(*resMolSuppl, *query, matchVect,
false, true, false, false);
TEST_ASSERT((n == 2) && (matchVect.size() == 2));
std::vector<unsigned int> v;
p = matchVect[0];
TEST_ASSERT(p.size() == 1);
v.push_back(p[0].second);
p = matchVect[1];
TEST_ASSERT(p.size() == 1);
v.push_back(p[0].second);
std::sort(v.begin(), v.end());
TEST_ASSERT(v[0] == 2);
TEST_ASSERT(v[1] == 6);
delete mol;
delete query;
delete resMolSuppl;
}
int main() {
RDLog::InitLogs();
#if 1
testBaseFunctionality();
testBenzylCation();
testBenzylAnion();
testButadiene();
testZwitterion();
testChargeMigration();
testChargeSeparation1();
testChargeSeparation2();
testMultipleConjGroups1();
testMultipleConjGroups2();
testDimethylMalonate();
testMethylAcetate();
testPyranium2_6dicarboxylate();
testSubstructMatchAcetate();
testSubstructMatchDMAP();
#endif
return 0;
}
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