void testSmilesWriterClose() {
std::string rdbase = getenv("RDBASE");
std::string fname = rdbase + "/Code/GraphMol/FileParsers/test_data/fewSmi.csv";
SmilesMolSupplier *nSup = new SmilesMolSupplier(fname, ",", 1, 0, false);
std::string oname = rdbase + "/Code/GraphMol/FileParsers/test_data/outSmiles.csv";
STR_VECT propNames;
propNames.push_back(std::string("Column_2"));
SmilesWriter *writer = new SmilesWriter(oname," ","");
writer->setProps(propNames);
STR_VECT props;
ROMol *mol = nSup->next();
while (mol) {
std::string mname, pval;
mol->getProp("Column_2", pval);
mol->setProp("_Name","bogus");
props.push_back(pval);
writer->write(*mol);
delete mol;
try {
mol = nSup->next();
} catch (FileParseException &) {
break;
}
}
writer->close();
delete nSup;
// now read the molecules back in a check if we have the same properties etc
nSup = new SmilesMolSupplier(oname,",",0,-1);
int i = 0;
mol = nSup->next();
while (mol){
std::string mname, pval;
mol->getProp("_Name", mname);
TEST_ASSERT(mname!="bogus");
mol->getProp("Column_2", pval);
TEST_ASSERT(pval == props[i]);
i++;
delete mol;
try {
mol = nSup->next();
} catch (FileParseException &) {
break;
}
}
}
