Active MolWeight

Dear Support!





I'd like to calculate the active molweight of molecules, i.e. the molweight of the first part of the molecule's dot-disconnected formula.





Is there any way (preferably a java function) to do this within JChem?





Thanks!

Hi,





JChem currently doesn't have a method which can do this.





With Standardizer you can keep the largest fragment of a molecule, and remove all other fragments. After that you can calculate the molweight of this fragment using the getMass() method of the ElementalAnalyserPlugin.





This is not exactly what you want, but let me know if it helps you. Sorry for the late answer.





Best regards,


Zsolt

If the previous solution doesn't suit your needs, then you need the following API methods to get the fragments of the molecule, and to get the carbon atom count, the atom count, the formula and the mass of the fragments:





Molecule.findFrags()





ElementalAnalyserPlugin.getAtomCount(int)


ElementalAnalyserPlugin.getAllAtomCount()


ElementalAnalyserPlugin.getFormula()


ElementalAnalyserPlugin.getMass()





Let me know if you need further help or a code example.





Regards,


Zsolt