This is an ongoing project for devising ways of estimating molecular properties from a set of coordinates. It also contains many useful small programs and calculator style features. The intention is to supply any number which can be quickly estimated from a molecular geometry. These are not fully satisfactory. MG is looking for collaborators to help develop this work in terms of both science and presentation.
Aromatic residues are visible within the jumble.
An example of the bond based property output from Version 6.11 of MolWeb. This is an unsophisticated look up table using functional group data from standard texts. It is however potentially useful for a computing laboratory exercise. Once again further development is necessary here, both in the fundamental science, so that the peaks come in the right place, and of the graphical quality. Here we have the simulated proton spectrum.