void testMols(std::vector<ROMol *> &mols, FragFPGenerator &fpGen,
FragCatalog &fcat) {
std::vector<ROMol *>::iterator mi;
int nDone = 0;
for (mi = mols.begin(); mi != mols.end(); mi++) {
ExplicitBitVect *fp = fpGen.getFPForMol(*(*mi), fcat);
switch (nDone) {
case 0:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[2]);
break;
case 1:
TEST_ASSERT(fp->getNumOnBits() == 2);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[3]);
break;
case 2:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[4]);
TEST_ASSERT((*fp)[5]);
break;
case 3:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[6]);
TEST_ASSERT((*fp)[7]);
break;
case 4:
TEST_ASSERT(fp->getNumOnBits() == 2);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[8]);
break;
case 5:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[6]);
TEST_ASSERT((*fp)[9]);
break;
case 6:
TEST_ASSERT(fp->getNumOnBits() == 5);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[2]);
TEST_ASSERT((*fp)[3]);
TEST_ASSERT((*fp)[10]);
break;
}
nDone += 1;
}
}
void testMols(std::vector<std::unique_ptr<ROMol>> &mols, FragFPGenerator &fpGen,
FragCatalog &fcat) {
int nDone = 0;
for (auto &&mi : mols) {
ExplicitBitVect *fp = fpGen.getFPForMol(*mi, fcat);
switch (nDone) {
case 0:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[2]);
break;
case 1:
TEST_ASSERT(fp->getNumOnBits() == 2);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[3]);
break;
case 2:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[4]);
TEST_ASSERT((*fp)[5]);
break;
case 3:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[6]);
TEST_ASSERT((*fp)[7]);
break;
case 4:
TEST_ASSERT(fp->getNumOnBits() == 2);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[8]);
break;
case 5:
TEST_ASSERT(fp->getNumOnBits() == 3);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[6]);
TEST_ASSERT((*fp)[9]);
break;
case 6:
TEST_ASSERT(fp->getNumOnBits() == 5);
TEST_ASSERT((*fp)[0]);
TEST_ASSERT((*fp)[1]);
TEST_ASSERT((*fp)[2]);
TEST_ASSERT((*fp)[3]);
TEST_ASSERT((*fp)[10]);
break;
}
delete fp;
nDone += 1;
}
}
void testIssue294() {
BOOST_LOG(rdInfoLog) << "---- Test Issue294\n Watch memory usage."
<< std::endl;
std::string rdbase = getenv("RDBASE");
std::string fname = rdbase + "/Code/GraphMol/FragCatalog/test_data/mols.smi";
std::string fgrpFile =
rdbase + "/Code/GraphMol/FragCatalog/test_data/funcGroups.txt";
SmilesMolSupplier suppl(fname, " ", 0, 1, false);
auto *fparams = new FragCatParams(1, 6, fgrpFile, 1.0e-8);
FragCatalog fcat(fparams);
FragCatGenerator catGen;
std::vector<ROMol *> mols;
ROMol *m = suppl.next();
while (m) {
mols.push_back(m);
catGen.addFragsFromMol(*m, &fcat);
try {
m = suppl.next();
} catch (FileParseException &) {
m = nullptr;
}
}
int nents = fcat.getNumEntries();
TEST_ASSERT(nents == 21);
FragFPGenerator fpGen;
m = mols[0];
for (unsigned int i = 0; i < 200; i++) {
for (std::vector<ROMol *>::const_iterator mi = mols.begin();
mi != mols.end(); mi++) {
ExplicitBitVect *fp = fpGen.getFPForMol(*(*mi), fcat);
delete fp;
}
}
BOOST_LOG(rdInfoLog) << "---- Done" << std::endl;
}
