Additionally, the Ketcher editor can be used on tablets and smartphones which allows more flexibility with diverse devices.
CHEMDOODLE DEMO SOFTWARE
Evaluating suitable molecule editors that would work on our current research projects, we found Ketcher to be the most comprehensive, most flexible and best documented Open Source software and decided to use it as a basis for new developments. Ketcher can import and export molfile/rxnfile, as well as SMILES and supports scalable vector graphics (SVG) or vector markup language (VML) for rendering. Ketcher is a web-based molecule editor, written in JavaScript, providing options for stereochemistry support, standard 2D geometry optimization (clean up), (de)aromatization, a list of templates for cycles or chain functions, atom hotkeys and R-group labeling tools. The Ketcher editor is one of the few developments that are available as Open Source and offers a strong basis of already implemented features for use in chemical research. Both arguments constrain the utility of the advanced commercial editors which reveals the need for continuous work to improve Open Source software.
CHEMDOODLE DEMO CODE
However due to the unavailability of the source code for commercial software, adaptions of the molecule editor to the user’s needs are not possible, and the embedding and use of the editor in a flexible (ELN) environment is limited. In particular, the commercial editors, such as ChemDraw, offer a wide range of possible features which allow their use in many fields of chemistry research. Other examples of molecule editors are VectorMol (Sciformation), JChemPaint, JSME, MarvinSketch (ChemAxon), ChemSketch (ACD), ChemDoodle (iChemLabs), and Ketcher (EPAM Life Sciences). ChemDraw developed by CambridgeSoft (now a product of PerkinElmer) and ISISDraw developed by MDL Information Systems (now a product of BIOVIA), are among the most prominent editors. Several chemical structure editors have been developed in the past and are used in academia and industry.
In addition, molecule editors are very important to visualize chemical structures to improve their interpretation and understanding. Especially the storage of reaction data in machine readable formats (available via a processing of the drawings in molecule editors) has high impact as it can be used for the in silico calculation of new reaction rules and the formation of reaction databases enriched with research data.
The importance of ELN-integrated editors and the use of digital information management and storage over the whole research process is constantly growing.
Moreover, they are also used as integrated systems for fast and error-free processing of chemical information in diverse software applications. They are used as standalone software for drawing molecular structures in scientific reports and manuscripts for the publication of research data. Chemical structure or molecule editors are necessary for the processing of chemical structures in almost every field of chemical research, particularly in organic, inorganic and polymer chemistry, and chemical biology. Even the creation of chemical names and unique identifiers, as a prerequisite for the correlation of chemical data with descriptions or results, relies on the availability of electronic systems to input structural information. The definition, storage and search of chemical information in electronic laboratory notebooks (ELNs), databases or repositories depends on the availability of chemical editors to draw the molecular structures.
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