Kalzium-GSoC-2
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.
Very cool! What about adding support for SMILES or InChI entries?
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?
The updates look great, I am glad your GSoC project is progressing well.
Thank you!
Make sure to add really useful shortcuts like EDTA, as used in formulas for complexes.
Sure I will.
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.
Thank you
Nice work
This drags me to good old days of 1st year engineering where I used to love organic chemistry
Check out this IUPAC provisional recommendation:
http://www.iupac.org/reports/provisional/abstract04/RB-prs310804/TableVII-3.04.pdf
Where can you download a copy of this program?