Re: [Rdkit-discuss] C++ Molecular Weight

Hi Jarod, Something like this should work: #include #include #include #include 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

[Rdkit-discuss] C++ Molecular Weight

Can one calculate average molecular weight on an ROMol or RWMol in the C++ implementation of RDKit? If yes, how? Sent from my iPhone ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net