Hi Steven, MolWt uses naturally occurring average atomic weights, the ones you find in a typical periodic table. For example, Cl = 35.453.
ExactMolWt uses the weight of a specific isotope (the most naturally abundant isotope unless the structure specifies a different one for an atom). These are the atomic weights you find in an isotope chart, not a regular periodic table. For example, 35Cl = 34.96885268. Hope this helps, Ivan On Thu, Oct 15, 2020 at 4:29 PM Steven Pak <steven....@stonybrook.edu> wrote: > Hello, > > I have a couple of questions. > 1. I was wondering what are the detailed calculation methods on > both _CalcMolWt (python: from the rdMolDescriptors module) vs CalcExactMW > (CPP)? Could you help me direct to literature on how these are calculated? > > 2. _CalcMolWt can be found in the QED.py code, which calculates MW for the > calculation of QED score. I am personally trying to create a CPP version of > the QED score but I don't see a _CalcMolWt function for the CPP verison. > All I can find in the API documentation is the CalcExactMW function. Do you > know what is the equivalent CPP MW calculator that is found in the QED.py > code of RDKit? > > Thanks for your help > Steven. > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
