Hi all, Peter Murray-Rust is writing a review of all code around for dealing with CML.
I know several of you use the CML code in the CDK. Can you please let me know if and how you are actively using CML? Peter is asking below for people to write up what parts of CML they are using, so please inform him as soon as possible how you are using it. Egon ---------- Forwarded message ---------- From: Peter Murray-Rust <[email protected]> Date: Thu, Mar 29, 2012 at 11:11 AM Subject: [BlueObelisk-discuss] Request for Information about Code libraries for CML To: BlueObelisk-Discuss <[email protected]> As a result of the "Semantic Physical Science" workshop earlier this year (http://www-pmr.ch.cam.ac.uk/wiki/Semantic_Physical_Science) we are writing a paper for J.Cheminformatics on "Building a code library for CML". We'd like information from anyone who has implemented a toolset to read and/or write CML. The paper will analyse some of these in depth and record others. The minimal amount of information is probably the coverage (through the usage of CML Elements) , the language and a few additional fields (this are mainly tickboxes). At present we are covering: Neylon/Python VTK Avogadro Chem4Word OpenBabel CDK/JChemPaint FoX Jmol JUMBO-system We'd very much like others to contribute - it can be closed source as well as Open, We are generally interested in systems that use Schema2.4 or Schema3.0 as previous versions are deprecated. Note that Schema 2.4 has been used by the community for about 5 years with no emendations. Schema3 does not introduce new functionality but has a more modern approach using conventions rather than content-models. We are creating a spreadsheet and it may be simplest to share this in a dropbox. If you write a section on your code then this will generally mean that you are listed as an author. We only want descriptions of the CML interface/API/coverage - not the greater functionality of the program/library If you aren't on the list above, please mail either this list or me. Hoping for contributions -- Peter Murray-Rust Reader in Molecular Informatics Unilever Centre, Dep. Of Chemistry University of Cambridge CB2 1EW, UK +44-1223-763069 ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
