Note: windows may need manually resizing. Also, use the Help buttons within each window (equivalent to the pink '?' symbol on the TOC)
CML created from VAMP output
This shows CML rendering a the result of a large calculation. It transforms the raw output into a structured document which can be easily navigated. (Not all components have been marked up).
The calculation includes calculated C13 NMR spectra and this gives CML a chance to show off bidirectional pointers. Each C atom is assigned to a peak, and this is given in the Assignments section. Clicking on a Peak brings up the spectrum (as a bar chart) and the molecule. Each assignment should show on both the molecule (as a highlighted atom) and on the spectrum as a red peak with a cyan background.Back to CML file index