Disseminating a Free, Practical Java Tool To Interactively Generate and Edit 2D Chemical Structures

摘要

The interactive generation of chemical-structure diagrams is an integral activity in the study of chemistry as well as in professional chemistry environments. For educational purposes in particular, the existence of suitable software tools free of charge is of great importance. Although a number of free chemical-drawing applications are currently available, there are often limitations as to the included basic drawing tools, ease of handling and installation, or time limits of free access. The Java desktop application cDraw is an interactive chemical-drawing software for the generation of publication-quality figures. The user interface has been designed with a clear focus on intuitive and convenient handling and is currently offered in nine languages. The software allows drawing of 2D chemical-structure diagrams using a basic set of built-in templates and bond-generation mechanisms. Drawings can be exported as EPS, PDF, PNG, SVG, and TIFF images or copied through the clipboard. cDraw sessions can be stored in the XML-based CDML file format; additionally, there are basic import-export capabilities for the popular CDXML, CML, and SDF file formats. Molecules can be inserted using line notation (InChI, MCDL, and SMILES) and molecular metainformation such as IUPAC name and Chemical Abstracts Service number can be obtained from drawings via online NIH CACTUS queries. Because of the multilanguage support and intuitive user interface, the software should especially appeal to students in secondary and tertiary education.