Not sure it is relevant, but I wrote a CML plugin for GChemPaint and associated programs. It is quite incomplete, but supports molecules (2d and 3d) and crystal cells, both read/write. Current code is at http://svn.savannah.nongnu.org/viewvc/trunk/gchemutils/plugins/loaders/cml/cml.cc?revision=1598&root=gchemutils&view=markup
Best regards, Jean Brefort Le lundi 06 février 2012 à 10:37 +0000, Peter Murray-Rust a écrit : > As a follow-up to the workshop we ran on Semantic Physical Science > (see > http://blogs.ch.cam.ac.uk/pmr/2012/01/15/semantic-physical-science/ > and later blog posts ) we are publishing a thematic issue in J. > Cheminform. (cf. last years > http://www.jcheminf.com/series/semantic_mol_future ).. The emphasis is > on implementing semantic systems particularly in the area of chemistry > and materials science. I will publish the proposed papers in the next > day or so. > > One of the papers is: > "Building a CML code library" > In this we formulate the essential and optional components of a > software library to support CML. The scope is ingest, building, > modification, serialization, and validation. There may also be scope > for code-specific dictionaries. > > This is being copied to the Blue Obelisk to gather current practice in > CML libraries. This is not limited to Open Source implementations. > These implementations need not be "complete" - in fact the theme of > the paper is to show that subsets can be addressed robustly. The > implementations should be at least show a willingness to address > problems of conformance ("Open Standards" in the BO ODOSOS). > > At present I am aware of roughly > > JUMBO (PMR-group, Java) > Cameron Neylon, Python > FoX (Andrew Walker et al, FORTRAN90) > CDK Java > cclib ?? > Open Babel C++ (Avogadro) > Chem4Word (C#) > InChi-interface (C++), PMR group > > I believe that some other implementations exist, not sure of whether > there is an identifiable library/API and conformance > Chemdraw > ACDLabs > Chemaxon > > I believe there are others - I just haven't come across them recently > > I'd like to make a reasonably comprehensive list and add objective > comments if possible. > > > -- > Peter Murray-Rust > Reader in Molecular Informatics > Unilever Centre, Dep. Of Chemistry > University of Cambridge > CB2 1EW, UK > +44-1223-763069 > ------------------------------------------------------------------------------ > Try before you buy = See our experts in action! > The most comprehensive online learning library for Microsoft developers > is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, > Metro Style Apps, more. Free future releases when you subscribe now! > http://p.sf.net/sfu/learndevnow-dev2 > _______________________________________________ Blueobelisk-discuss mailing > list Blueobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss ------------------------------------------------------------------------------ Try before you buy = See our experts in action! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-dev2 _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
