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July 1, 2009

Hi everyone,

I am updating my blog again. This time I have added the molecular mass Calculator. I have merged my work in the kalzium branch back to the trunk. I have changed a few files from libkdeedu/libscience for this.
After attempting to use the Gnome Chemical utils in vain, I used the calculator already present in Kalzium and improvised it.
Here are a few screenshots of the molecular mass calculator.


The calculator displays molecular mass and composition of the compound you input.

I have entered the formula CaSO4 (Calcuim Sulfate) here. I get the molecular mass as 136. I get the percentages of the elements too.


I have also used the idea of aliases for example Me ( Methyl group ) = CH3 and Et ( Ethyl group ) = C2H5 and so on.

In the following case, I have entered the compound toluene, which is Me-Ph which expands to ( CH3 ) ( C6H5 ).


We can also add our own aliases. Use the aliases tab of the molecular mass calculator widget, add a valid alias.
The picture shows default aliases that are available. I haven’t added many though.


12 Comments leave one →
  1. rdavis permalink
    July 1, 2009 7:50 pm

    Very cool! What about adding support for SMILES or InChI entries?

    • Carsten Niehaus permalink
      July 2, 2009 8:42 am

      That was my idea as well… I am sure how easy that is, I guess it depends if we find an easy way to parse inchi… OpenBabel, I guess?

  2. July 1, 2009 8:13 pm

    The updates look great, I am glad your GSoC project is progressing well.

  3. Anonymous Coward permalink
    July 1, 2009 10:33 pm

    Make sure to add really useful shortcuts like EDTA, as used in formulas for complexes.

  4. tada permalink
    July 1, 2009 10:40 pm

    Just dropping by to say I love the work you are doing. Perhaps, I will never come to use it, but it seems great for educational purposes.

  5. Gopala Krishna permalink
    July 2, 2009 4:49 am

    Nice work 🙂
    This drags me to good old days of 1st year engineering where I used to love organic chemistry 😀

  6. July 2, 2009 11:09 am

    Check out this IUPAC provisional recommendation:

  7. August 8, 2009 5:11 am

    Where can you download a copy of this program?

  8. Bharath K Raj permalink
    December 20, 2010 7:04 pm

    Your direction of thinking is very good:)

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