Apparatus and method for mobile graphical cheminformatic

Abstract

The present invention is a pocket-sized, portable computing apparatus that performs frequently used laboratory calculations, provides a look-up function for commonly used data and procedures, and provides note-taking and data capture for record-keeping. The present invention displays data in a form that a chemist finds most convenient and manipulates this data with functions a chemist typically utilizes in his work. In addition, the present invention provides a user interface that is compatible with traditional methods for formula manipulations and chemistry workflows and that increases the efficiency of the user in performing laboratory tasks.

Description

BRIEF DESCRIPTION OF THE DRAWINGS

FIG. 1 is an exemplary frontal view of the apparatus illustrating data capture and text generation capabilities of the present invention.

FIG. 2A is an exemplary frontal view of the apparatus illustrating the graphical interface capability of the present invention in the Viewing Mode.

FIG. 2B is an exemplary frontal view of the apparatus illustrating the graphical interface capability of the present invention in the Editing Mode.

FIG. 3 is an exemplary frontal view of the apparatus of the present invention illustrating the numerical data entry and chemical calculation capabilities of the present invention.

FIG. 4 is an exemplary flow diagram for a Display routine for a screen space management method of the present invention.

FIG. 5 is an exemplary flow diagram for a Viewing/Editing routine for method of the present invention.

FIG. 6 is an exemplary flow diagram for Pointer Gesture movement routine for a gesture space management method of the present invention.

FIG. 7 is an exemplary class diagram for the present invention.

FIG. 8 is an exemplary event flow diagram for the present invention.

Claims

1. An apparatus for display and analysis of chemical structures, comprising: a computing device, said computing device further comprising an operating system, chemical reaction software, graphical interface software, a plurality of types of memory and means for interfacing the computing device to a plurality of external devices;a display configured to provide icon fields;a touch-sensitive display area and stylus for the graphical input of chemical information;a plurality of shortcut keys; anda navigation toggle button configured to provide easy access to the software and to control the selection of various items on the touch screen display,wherein the computing device is configured to control the software, display, plurality of shortcut keys, and navigation toggle in completing and analyzing a chemical reaction entered on the display.

2. A method for completing and performing calculations pertaining to a chemical reaction, comprising: drawing chemical structures on a display;drawing chemical reactions on a display;entering data pertaining to chemical reaction on the display;completing the chemical reaction in accordance with the chemical structure and parameters; andanalyzing the results of the chemical reaction and producing a textual record.