JChemPaint

JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures. 2D chemical structure editors are central tools in fields like chemoinformatics, computational chemistry and synthetic chemistry. No matter if one wants to submit a structure query to a database, prepare a starting structure for molecular modeling, draw a set of structures for good lists and bad lists in Computer Assisted Structure Elucidation (CASE) or just sketch a structure or reaction scheme for a publication - in all of these cases the starting point is opening a structure editor. Programs for drawing chemical structures are abundant and a number of formerly commercial programs in this area are now available free of charge for non-profit use, like Isis/Draw (MDL Information Systems, Inc., http://www.mdli.com). Nevertheless, there are no state-of-the-art programs available in source code with a free licensing scheme, thus allowing researchers to adapt and embed them into their own programs without paying license fees. Such an open source structure editor would be of interest for many reasons, of which just not having to pay for it is certainly the weakest argument. Firstly, it would ease the work of all those developers who need to be able to change and adapt the source code of a module they use in order to integrate it into their projects. The authors of programs that calculate NMR shifts or generate the IUPAC name for a given structure would not have to rewrite this standard piece of software again and again. Secondly, open source projects are known to solve problems with faulty software in a short time since bugs are much more easily found and improvements are much more easily made if everyone can have a look at the source code. The development of such a project would ideally be done in Java with its unique features of being platform independent, easy to learn, highly structured and well integrated with web technology, enabling the use of JChemPaint for all kinds of web based projects, like electronic publishing. Thus, the intriguing characteristics of the open source paradigm, the introduction of Java with its platform independence as well as the surprising lack of a free, open source, platform independent structure editor made it desirable to initiate the JChemPaint project.

Keywords for this software

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References in zbMATH (referenced in 2 articles )

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  1. Spjuth, Ola; Alvarsson, Jonathan; Berg, Arvid; Eklund, Martin; Kuhn, Stefan; Mäsak, Carl; Torrance, Gilleain M.; Wagener, Johannes; Willighagen, Egon L.; Steinbeck, Christoph; Wikberg, Jarl E. S.: Bioclipse 2: A scriptable integration platform for the life sciences (2009) ioport
  2. Rajarshi Guha: Chemical Informatics Functionality in R (2007) not zbMATH