Hi Vincent, On Tue, Feb 24, 2009 at 5:10 PM, Vincent Le Guilloux <vincent.le-guill...@univ-orleans.fr> wrote: > Quoting Egon Willighagen <egon.willigha...@gmail.com>: >> On Tue, Feb 24, 2009 at 4:25 PM, Vincent Le Guilloux >>> I'm currently trying to migrate a JOElib based application to CDK. >> >> Integrating the both? > > Well the current application is entirely based on JOElib. As JOElib is no > more developped, I'm thinking about using CDK instead... Besides I want to > keep some JOElib features (mainly descriptors calculation), that's why I > need a JOElib/CDK converter.
A few months ago I talked to Joerg about descriptors in JOELib not available from the CDK, and he could not think of anything significant... You seem to disagree... if you could mention which JOELib descriptors you miss in the CDK, I'm sure we can write those for the CDK too. >>> The following link: >>> http://www.docjar.com/html/api/joelib/util/cdk/CDKTools.java.html >>> >>> suggests that at some time, a JOElib/CKD converter was available in >>> the cdk distribution (org.openscience.cdk.libio.joelib.Convertor). >> >> It hasn't been used much lately, but the code is available from: >> >> http://cdk.svn.sourceforge.net/viewvc/cdk/cdk-libio/trunk/ > > Ok thanks. May I know why it has been removed from the current CDK release? Because the bindings depend on JOELib, and therefore are GPL. We splitted the bindings into a separate library to have the CDK library LGPL (with a few bits of MIT data), but no GPL code that could make users of the CDK infected by the GPL (or merely the (psycholical) risk). >>> I was also wondering if there is any basic example of usage of CDK API >>> (with source code), e.g. loading a sdf file and displaying molecules >>> in a 2D or 3D viewer? I've checked documentation available but I >>> haven't found anything like that. >> >> The unit tests in src/test are a good source of code examples... > > Yeah I just realized that, I will check this out. And just email if you have questions... >> Rajarshi, can you point Vincent to your code for 2D rendering of a SD >> file? > > Currently I'm looking at the KNIME cdk pluggin source code. I guess it's a > good starting point, Yes, indeed. > but any additional source of documentation will be more than welcome. There are some vague plans for writing a CDK book, with code snippets... but nothing concrete. Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------------ Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, CA -OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise -Strategies to boost innovation and cut costs with open source participation -Receive a $600 discount off the registration fee with the source code: SFAD http://p.sf.net/sfu/XcvMzF8H _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
