ChemCalc

The goal of our research project is to develop a versatile chemical database engine based on MySQL, servlets and JDBC. In order to test those technologies we made a molecular formula calculator.
It calculates the molecular formula, molecular mass, exact mass, elemental analysis and plots the isotopic distribution graph. Just enter a formula in the box, click the button and see the results! You can enter atoms, isotopes as well as groups. The goal is to store everything in a MySQL database and allow the users add their own groups (not implemented yet).
Some examples of syntax:

• CH3CH2Cl
• C1000H1000
• Ru2(CO)8
• RuClH(CO)(PPh3)3
• PhSiMe3
• Ph(CO)C(CH3)3
• HGlyGluTyrOH - note that aminoacids are treated as biradicals!
• HCysTyrIleGlnAsnCysProLeuGlyNH2
• HCysp(Trt)Tyrp(Tbu)IleGlnp(Trt)Asnp(Trt)ProLeuGlyNH2
• CDCl3
• [13C]Cl4
• C5(PhBu(EtCHBr)2)3
• PhNH2.HCl
• NH3.BF3
• CuSO4.5H2O
• CaSO4.1/2H2O

This program is the result of a collaboration between the Faculty of Chemistry of the Silesian University of Technology (Poland) and the University of Lausanne (Switzerland). ChemCalc has been presented on 5th International Electronic Conference on Synthetic Organic Chemistry.

Written by: Michal Krompiec in collaboration with Dr Luc Patiny.