A structural editor for web-based molecule and reaction
entry is amongst the most important requirements for the Java Tools project.
We have consequently focused our energies on developing a Java-based molecule
and reaction editor over the past two and a half months. Unlike previous
versions of Grins and xvgrins, we have altered the user interface considerably
to make it more standard with commonly-used professional molecular editors.
While xvgrins has a lot of clever built-in features, it was felt that most
of these were not used by the majority of users who are in many cases sophisticated
users of programs like ChemDraw. A pre-release alpha of the work is currently
on exhibit at the computers. We welcome you to try it out, and let us know
your suggestions for the same. The following are some of the current capabilities
of the applet:
Java Grins lets you sketch reactions and molecules and returns
back SMILES for the same. It also lets you do the reverse given a SMILES
It currently uses a server application to communicate with
the Daylight server and other applications.
It includes selection capabilities for molecules and portions
It has a set of user-alterable templates. By user-alterable
we mean that the templates are a set of tdt's in a standard directory on
the server and can be changed by simply altering the files and structures
in the standard directory.
The current version also has no authentication or security
included. The final release version will contain the same.
The current version has limited Thor database lookup capabilities
and a password storage capability.
The current version also uses the depict toolkit capabilities
of the server for depiction from SMILES strings.