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The Molecular Chemometrics Principles #3: stand on shoulders
I have blogged about two Molecular Chemometrics principles so far:
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The Molecular Chemometrics Principles #2: be clear in what you mean
I noted earlier this week that [d]uring the week [in Oxford ], someone (name and address is know at the editorial office) commented on the fact that my blog posts are somewhat difficult to follow; that is, it’s often not clear why I am posting what I am posting. This triggered the start of a series of principles in the field I coined Molecular Chemometrics, and the promise that I will try to indicate in each blog post to which of these principles it relates. Just to put things in a bit more perspective; to make a bit more clear why I am blogging about that bit; just to be clear in what I mean.
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XHTML+RDFa: chemical examples
Steffen asked me if I could also provide a few examples on how to actually put RDF triples in the HTML, as the template I gave yesterday is a mere empty canvas to draw the triples on. There are actually various examples in my blog, which I will summarize here.
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XHTML+RDFa Template
There was some more discussion on machine readability of notebooks again, something I have blogged about for a long time now.
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The Molecular Chemometrics Principles #1: access to data
The meetings in and around Oxford were great! I already wrote that the Predictive Toxicology workshop was brilliant (see Oxford… #1 ) and Oxford… #2 ), but I also very, very much enjoyed meeting up with Dan and Nico! During the week, someone (name and address is know at the editorial office) commented on the fact that my blog posts are somewhat difficult to follow; that is, it’s often not clear why I am posting what I am posting.
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Cleaner CDK Code #8: the Java Naming Conventions and Camel Casing
Another simple approach to make your code more readable, is to adhere to the Java naming conventions. They prescribe that variables start with a lower case characters, as do method names. Class and interfaces, however, start with upper case characters. By all using these same conventions, we need to learn only one scheme and can more easily recognize what are variables, methods and classes. Have a look at these naming conventions by Oracle and the concept of Camel Casing, heavily used in Java.
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Oxford... #2
The Predictive Toxicology meeting is over. It was a great meeting, by any standard. Very much recommended, and many thanx to Barry for the organization! The meeting was a true workshop, with a mix of presentations and getting work done. I participated in a group that looked at mutagenicity of potential anti-malaria drugs from the datasets of GSK and Novartis recently release as Open Data. We used various tools to predict properties, and plan to make all our results freely available soon. Otherwise, it was also great to meet Nina again (with whom I talked about OpenTox), and to meet other CDK users, including Patrik (SMARTCyp , doi:10.1021/ml100016x) and David (Inkspot).