MolCalc is a web interface that allows chemist to build small molecules and estimate molecular properties such as
in a matter of seconds or minutes - depending on the size.
Disclaimer: MolCalc is designed for teaching as opposed to research - specifically for assignments in which students build their own molecules and estimate their own molecular properties. It is designed to run fast and therefore estimated molecular properties will not match experimental values exactly, and in some cases be quite different.
The idea is to have students develop a "chemical intuition" about how molecular structure affects molecular properties, without performing the underlying calculations by hand (which would be near impossible for all but the simplest chemical systems).
J. H. Jensen and J. C. Kromann,
The Molecule Calculator: A Web Application for Fast Quantum Mechanics-Based Estimation of Molecular Properties,
J. Chem. Educ., 2013, 90 (8), pp 1093–1095. DOI: 10.1021/ed400164n
For 2D compound building, we use the excellent web.chemdoodle.com from Chemdoodle.
MolCalc uses the following technologies
Other than standard HTML and CSS3 we use the following technologies and packages.
Yes, MolCalc is distributed through GitHub under the GPL license. Download and the source from github.com/jensengroup/molcalc.
For the quantum chemistry calculations you must obtain a copy of the GAMESS code separately from www.msg.ameslab.gov/gamess/download.html.
Check out github.com/jensengroup/molcalc for installation guide.
want to contribute? Want to extend the functionality of molcalc? Great. Please report it at github.com/jensengroup/molcalc/issues.