[LON-CAPA-cvs] cvs: loncom /html/adm/jme JME.jar jme.gif jme_help.html nitro.gif smiles.gif
Mon, 30 Jun 2003 18:10:48 -0000
albertel Mon Jun 30 14:10:48 2003 EDT
/loncom/html/adm/jme JME.jar jme.gif jme_help.html nitro.gif
- adding support files for JME eiditing in <organicresponse>
<IMG SRC="jme.gif" HEIGHT=45 WIDTH=340 ALT="JME Molecular Editor">
<img src="smiles.gif" align="top" width="19" height="19">
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.
<P><b>D-R</b> deletes functional groups - choose this option and then click on
the bond connecting the group with the main skeleton.
<BR><b>UDO</b> - undo last editing step.
<BR><b>QRY</b> button (if enabled in the param tag) allows easy specification of atomic queries for substructure searches.
<BR><b>Stereo bonds</b> - the type of stereo bond (up, down) may be changed by clicking
on the already created stereo bond; this cycles through two / four possible stereo bond types.
<br><b>Atomic charges</b> may be changed by the <b>+/- button</b>. 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 force your will by using the X button.
<BR><b>"Non-organic" atoms</b> or atoms with nonstandard valence may be entered with help of <b>X button</b> by specifying atomic SMILES (without  brackets, i.e. Si, Fe++, NH3+).
<P>Most of the commands may be accessed also by keyboard shortcuts. It
is possible to :
<BR>change <b>atom type</b> by pressing C N O S F L (for Cl) B (for Br) I P H X R and clicking the respective atom
<BR>choose <b>bond order</b> - for single bond, = for double bond
<BR>choose <b>ring type</b> by pressing 3 4 5 6 7 8 9 or 1 for phenyl, 0 for furyl
<BR>start <b>delete mode</b> by pressing D or Del and return to the <b>standard state</b> (carbon, single bond) with Esc
<br><b>common functional groups</b> may also be added by keyboard shortcuts, use t for t-butyl, ft for trifluoromethyl, lt for trichloromethyl, a for COOH, z for SO2Me and y for nitro, and then click the atom where the group should be connected.
<P><B>Moving and Rotation</B>
<P>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).
<p>When a ring template is selected and multivalent atom is clicked, a new ring will be created connected by single bond to this atom. When spiro ring is required, the Shift key must be pressed when clicking on the atom. Spiro ring may be added only to atom with 2 single bonds.
<p><b>Multivalent nitrogen groups</b>
Multivalent nitrogen groups, such as nitro, azide, N-oxide, nitrile etc, should
be drawn with a pentavalent nitrogen as shown below.
<center><img src="nitro.gif" alt="nitro stuff"></center>
The program automatically converts polar form of these groups into non-polar one with pentavalent nitrogen. If you prefer polar nitro (and similar) groups, use keyword "polarnitro" in the applet param tag.
Stereochemistry at C4 centers, double bonds and allenes is supported.
Use the up / down wedge bonds to indicate stereochemistry at the C4 centers. Remember, that only bonds with a "sharp point" towards the atom are considered. When creating SMILES the editor tries to guess missing stereo features, in unresolvable cases an error message is issued and the SMILES without stereo information is created.<br>
When the autoez keyword is set, SMILES with E,Z stereochemistry on all non-ring double bonds is generated automatically.
Without this keyword (or for ring double bonds) you have to mark a double bond as stereo by clicking on it with the stereo bond button selected. The bond color will change to violet.<br>
Stereochemistry may be completely disabled by the "nostereo" option in the param tag.
<p><b>Input of Multipart Structures</b>
By default only non-disconnected structures are allowed. This may be changed by a "multipart" option in the applet param tag. A button NEW appears in the JME menu. Creation of a new molecule may be started only after clicking the NEW button, selecting a proper template (atom, ring, bond) and clicking free space in the drawing area. Without NEW button the click on the free space has the same effect as in the standard mode (i.e moving or rotation of the last touched molecule). In the multipart mode CLR button deletes the last touched molecule.
Atom numbering (marking) is enabled with the option "number" in the applet param tag (for reaction input this is default). Button 123 appears in the JME menu. To mark an atom press the 123 button and then the atom. You can mark more atoms with the same number when pressing SHIFT while clicking the 2nd and further atoms. Second click on the marked atom deletes the number.
Reaction input is enabled with the option "reaction" in the applet param tag. Button with an arrow, NEW button and 123 button appear in the JME menu and arrow appears also in the drawing area.
Now simply draw reactant(s), product(s) and modulator(s) (modulators have to be above the arrow) as explained in the description of input of multipart structures.
The arrow button enables simplified input of reactions. After clicking it, the reactant will be copied to the product (including atom numbering, if any). When the SHIFT is pressed during this action all atoms will be automatically numbered.<br>
Query button (when enabled in the option tag) launches a query window which allows creation of SMARTS atom queries by combining various atom attributes. Create a SMARTS query and then click the respective atom in the molecule.
<input type="button" value=" Close Help " onClick = "window.close()">