A recent article introduced Rubidium, a cheminformatics toolkit written in Ruby. One of Ruby’s strengths is the speed with which it enables disparate pieces of code to be glued together - even if they’re written in different programming languages. In this article, we’ll see how Rubidium can be extended to provide support for converting IUPAC nomenclature into SMILES, InChI, or Molfile formats.
Yet another free chemistry database comes in the form of Sigma-Aldrich’s Reaction Search. Draw your reactant and product, and let the database do the rest. Both exact and substructure matching can be used. Search results contain bibliographical references to the primary literature.
Interconverting molecular languages is a very common operation in cheminformatics, so convenient conversion tools are desirable. Recent articles have discussed JRuby as a functional cheminformatics scripting environement. In this article, we’ll see how this functionality can be combined with convenience for molecular language conversions.
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Recent articles have discussed the use of JRuby for cheminformatics. We’ve seen how to parse SMILES strings, and read or write InChIs. In this article, we’ll see how easy it is to parse IUPAC nomenclature from JRuby using Peter Corbett’s OPSIN library. Installation After installing JRuby, simply download the OPSIN jarfile and copy it to your JRuby lib directory. You’re done.
A gem of a chemistry blog has been operating for some time - apparently without much notice. ChemBlogs is Sigma-Aldrich’s Web answer to their Aldrichimica Acta print magazine, and it’s packed with mini-reviews on synthetic chemistry with links to the primary literature.
The increased use of the InChI identifier is making the reading and writing of InChIs a standard cheminformatics capability. Recent articles have discussed the advantages of JRuby for cheminformatics. One disadvantage of JRuby is that code written in C can’t be directly used. The presents a potential problem for libraries, such as the InChI toolkit, that are written in C. Fortunately, the solution is simple.
The previous article in this series outlined some reasons to consider JRuby for cheminformatics. Now I’ll show how easy it is to get started by describing how to parse SMILES strings with the help of the Chemistry Development Kit (CDK). What About Ruby CDK? A number of Depth-First articles have discussed Ruby CDK.