Hi Jarod,
Something like this should work:
#include <GraphMol/ROMol.h>
#include <GraphMol/Descriptors/MolDescriptors.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <iostream>
int main()
{
auto mol = RDKit::SmilesToMol("CCO");
auto mw = RDKit::Descriptors::calcAMW(*mol);
std::cout << mw << "\n";
}
Hope this helps,
Ivan
On Mon, May 15, 2023 at 3:00 PM Jarod Younker <[email protected]>
wrote:
> Can one calculate average molecular weight on an ROMol or RWMol in the C++
> implementation of RDKit? If yes, how?
>
> Sent from my iPhone
>
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