Noel O'Blog

It's not even a real database. All it does is: import sdfdb db = sdfdb.SDFdb( " mysdf.sdf " ) molfile = db.get_mol( " ...

The team over at ChEMBL has just announced a symposium to celebrate 15 years of ChEMBLdb and 10 of SureChEMBL. With this in mind (or perhap...

LINGO is a simple similarity measure for SMILES strings, based on shared n-grams between the strings themselves. In many respects the rela...

I was writing a tokenizer for SMILES and came across a recent paper by the IBM Research team on reaction standardisation which contained a ...

In an alternate history, Perl would be of language of choice for cheminformatics, and Ivan Tubert-Brohman 's plans for world domination ...

I don't seem to find/make time for blogging these days, so here's a three-in-one post. First off, congratulations to Morgan Thomas, ...

  I really enjoyed the recent RDKit UGM in Mainz hosted by Paul Czodrowski and his group, and presided over as usual by Greg Landrum. Great...