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Posts Tagged ‘toolkit’

The Chemical Descriptors Library (CDL) has been around for a while, but hasn’t seemed to get much publicity. A paper describing the design and performance of the library just came out today. While the name suggests a library of descriptors, it’s actually a general C++ library for cheminformatics. The library appears to use the molecular graph as its core concept and uses the Boost Graph Library (BGL) to represent and manipulate molecular graphs. Some features include substructure searching using SMARTS, fingerprints, descriptors (CATS, a bunch of topological’s etc) and file format reading (SMILES and SDF as far as I can see).

It seems nice and is available under the Boost Software License. While it does a lot of the basic operations, it doesn’t appear as comprehensive as say OpenBabel or RDKit. However, it’s good to see the cheminformatics toolkit ecosystem growing.

An aside – I haven’t really done much C++ coding and what little I do is basically ‘C in C++’. But how do people get their heads around C++ templates? I tend to get a headache when trying to examine one. And I thought that writing Java was tedious – C++ with templates takes the cake!

Update – Their Sourceforge project page is here but I can’t seem to find a download link.  A software paper with no software!

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