Hi,
Working in C++, I am calling ForwardsSDMolSupplier's method "atEnd()",
expecting that it returns false if there are more molecules and true
if there are no more molecules. As such the line: while
(!molSupplier->atEnd()) ought to be the obvious looping test with
molSupplier->next() providing the molecules, one per loop. Sadly it
seems that atEnd doesn't work. For example if I have a file with 2
molecules in it, the loop executes 3 times. On the first 2 "next()"
provides me with the correct molecule. On the third "next()" returns
NULL. Then when the loop test is checked for a fourth time atEnd()
returns true.
I can work around this very easily so there is no urgency from me,
just thought I should make the bug known. Below is code in full that
demonstrates the problem.
#include <fstream>
using namespace std;
#include <GraphMol/FileParsers/MolSupplier.h>
using namespace RDKit;
int main ( int argc, char* argv[]) {
MolSupplier* molSupplier = NULL;
ifstream in( argv[1] );
molSupplier = new ForwardSDMolSupplier( &in );
int molCount = 0;
while (!molSupplier->atEnd()) {
ROMol* mol = molSupplier->next();
if (mol == NULL) {
cout << "The supplier said it wasn't at the end but
returned a NULL
mol when asked for the next one." << endl;
}
else {
++molCount;
delete mol;
}
}
cout << "We found " << molCount << " molecules in file \"" << argv[1]
<< "\"." << endl;
in.close();
}
Yours,
Toby Wright
--
InhibOx Ltd.
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