JME Molecular Editor - Basic Instructions


Editor is intended to be used without any special documentation or training, but there are some tricks which can help you to work with it more efficiently.

Menu Buttons

D-R deletes functional groups - choose this option and then click on the bond connecting the group with the main skeleton.
UDO - currently only one step undo implemented.
QRY button (if enabled in the param tag) enables easy specification of atomic queries for substructure searches.
Stereo bonds - the type of stereo bond (up, down) may be changed by clicking on the already created stereo bond; this cycles through four possible stereo bond types.
Atomic charges may be changed by the +/- button. Editor enables modification of charges only in "reasonable" cases. If you are not satisfied with the editor's inteligence (concerning charges and the explicit number of hydrogens) you can forced your will by using the X button.
"Non-organic" atoms or atoms with nonstandard valence may be added by using the X button, by specifying atomic SMILES (without [] brackets, i.e. Si, Fe++, NH3+).

Keyboard Shortcuts

Most of the commands may be accessed also by keyboard shortcuts. It is possible to :
change atomic number by pressing C N O S F L (for Cl) B (for Br) I P X R
choose bond order - (for single bond) = (for double bond)
choose ring type by pressing 3 4 5 6 7 8 9 or 1 for phenyl
start delete mode by pressing D and return to the standard state with Esc
some common functional groups may also be added by keyboard shortcuts, use t for t-butyl, ft for trifluoromethyl, lt for trichloromethyl and y for nitro.

Moving and Rotation

You can move molecule by "dragging free space" with the left mouse button and rotate it by using the left mouse button and shift key (or left and right mouse buttons together).

Limitations

Editor is intended for creation of standard organic molecules. You cannot create disconnected structures (like structures with counterions), neither complicated organometallic structures (like ferrocene).