About JChemPaint

JChemPaint [KRA00] is an editor for 2D Molecular Structures, like this one here .

Literature

  1. S. Krause, E.L. Willighagen, and C. Steinbeck, JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures 2000, Molecules, 5:93-98.

License

The CMLRSS library is licensed with the LGPL.

Copyright

Copyright is with the JChemPaint project.

What is JChemPaint?

JChemPaint is intended to be complementary to Jmol(http://www.openscience.org/jmol), a visualisation and analysis tool for 3D molecular structures, which is, like JChemPaint, developed by an international team of opensource programmers. JMol is also available as a plugin for Bioclipse. Note that bioclipse contains an adaption of JCP, there is also a stand-alone version of it. If you want more information about JCP development, other usages of JCP or even get involved, see the JCP home page

In at least three aspects JChemPaint is different from other programs of this sort:
  1. JChemPaint is an open source program [OS]. It is Free Software.

    We believe that scientific software, especially when its development was publically funded, should be free. As the GNU (http://www.gnu.org) people put it: Free Software is a matter of liberty, not price. To understand the concept, you should think of 'free speech', not 'free beer.' ".

    Everyone can participate in the development of the program. Everyone can download and change the source code, provided that he makes the changes publicly available again, according to the GNU General Public License (GPL) or GNU Lesser General Public License (LGPL), depending on the classes which have been changed.

    This ensures that the community can take advantage of any bugfix/enhancement made to the system.

    It also ensures that a scientist, who needs a standard piece of software like a structure editor as a helper application in her new program, does not have to reinvent the wheel over and over again because all the structure editors that have been written before are now proprietory software. If there is a free structure editor, she can focus on the real science.

  2. JChemPaint is far from being complete :-). Honestly, it need's plenty of development (see below).
  3. Since JChemPaint is written in Java it runs on any computing platform and operating system for which a Java Virtual Machine (of version >= 1.4) has been implemented (like Linux, Windows 95/98/NT/Me/XP, Solaris, AIX and others).
  4. JChemPaint is avaiblable free of charge.
JChemPaint, in the version integrated to bioclipse, has the following features plus more:
  1. A subset of the regular drawing features of commercial programs, as there are
    1. drawing of single, double, triple and stereo bonds
    2. stereo bonds
    3. deletion of bonds and atoms
    4. ring templates (3-8)
    5. one-click attachment of ring templates to an atom or a bond
    6. charges
  2. Loading and saving of structures in Chemical Markup Language (CML) [PMR99], [WIL2001] and as MDL Molfiles and SDF files (Load only for the latter)[DAL92].
  3. Automated Structure Layout, also known as Structure Diagram Generation [HEL99], [BLE91].
  4. Loading structures from the Internet using CAS or NSC number
  5. Pasting structures as SMILES strings from the clipboard (not on Linux).
  6. Normalization of structures, currently limited to aromaticity detection.
  7. Rudimentary Carbon NMR chemical shift range prediction based on one-sphere HOSE codes.
  8. Saving bitmap pictures of the structures.
  9. Saving structures as Scalable Vector Graphics ( SVG )
  10. Postscript printing.