http://www.jcheminf.com/comments The latest comments on all articles published by Journal of Cheminformatics 2010-02-03T00:00:00Z This is an RSS newsfeed from BioMed Central It is intended to be used with an RSS reader. For more information about RSS newsfeeds from BioMed Central, visit http://www.biomedcentral.com/info/about/rss/ http://www.jcheminf.com/content/1/1/7/comments#374665 <p>Hi <br/> <br/>I'm finding it difficult to assess an alternative method on the benchmark data. <br/>Is the part that describes how one might segregate the provided data sets into training and test sets missing from the Data section of the article which appears to start mid paragraph (Starts "other case, they are known ot elicit ..")? <br/> <br/>Thanks in advance <br/> <br/> <br/>Brad</p> Brad Sherborne 2010-02-03T00:00:00Z http://www.jcheminf.com/content/2/1/1/comments#391659 <p><i>It is also gratifying to see the <br/>advent of open source movement in cheminformatics on the Internet, as advocated for <br/>example by the Blue Obelisk Group (40) and witnessed by collaborative projects like <br/>Chemistry Development Kit CDK (41), Jmol (42), Bioclipse (43) and several others.</i> <br/> <br/>I like to point to reader to the following papers regarding references 40, 41, en 43. <br/> <br/>Blue Obelisk (ref 40 in the paper) <br/>---------------------------------- <br/>R. Guha, M. T. Howard, G. R. Hutchison, P. Murray-Rust, H. Rzepa, C. Steinbeck, J. Wegner, E. L. Willighagen, 'The Blue Obelisk-interoperability in chemical informatics.', Journal of Chemical Information and Modeling, Vol. 46, No. 3. (2006), pp. 991-998. (doi:<a href='http://dx.doi.org/10.1021/ci050400b'>10.1021/ci050400b</a>) <br/> <br/>Chemistry Development Kit (ref 41) <br/>---------------------------------- <br/>C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann, E. Willighagen, 'The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.', J Chem Inf Comput Sci, Vol. 43, No. 2. (2003), pp. 493-500. (doi:<a href='http://dx.doi.org/10.1021/ci025584y'>10.1021/ci025584y</a>) <br/> <br/>Bioclipse (ref 43) <br/>------------------ <br/>Ola Spjuth, Jonathan Alvarsson, Arvid Berg, Martin Eklund, Stefan Kuhn, Carl Masak, Gilleain Torrance, Johannes Wagener, Egon Willighagen, Christoph Steinbeck, Jarl Wikberg, 'Bioclipse 2: A scriptable integration platform for the life sciences Export', BMC Bioinformatics, Vol. 10, No. 1. (2009), 397. (doi:<a href='http://dx.doi.org/10.1186/1471-2105-10-397'>10.1186/1471-2105-10-397</a>) <br/> <br/></p> Egon Willighagen 2010-02-03T00:00:00Z