Hi, I've succesfully managed to compile/link/run the following code (Thx to Greg and Eddie):
---
#include <GraphMol/FileParsers/MolSupplier.h>
int
main(int argc, char *argv[])
{
RDKit::SmilesMolSupplier
supplier("/Users/hans/Silicos-it/Databases/eMolecules/02-eMolecules-2011-01-02.smi",
" \t", 0, 1, false, true);
RDKit::ROMol* mol;
while (!supplier.atEnd())
{
mol = new RDKit::ROMol;
mol = supplier.next();
if (mol)
{
std::cout << mol->getNumAtoms() << std::endl;
}
delete mol;
mol = NULL;
}
}
---
When I run this on a input file of +3M molecules (the
'02-eMolecules-2011-01-02.smi' file in the example above), I notice that my
free memory is going down slowly, looking like a memory error... Any clues what
I am doing wrong? Could it be that the SmilesMolSupplier does not clear
internal memory after passing the data through the assignment to the mol
instance?
Regards,
Hans
PS. Compiled and running on OS X 10.6.8
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