Noel O'Blog

Here's a tool that I've been using daily since 2005 at least. I had a write-up on my old website, but with its recent disappearance ...

For a virtual screening method where the associated score is prone to ties (e.g. a fingerprint comparison), care must be taken to handle the...

Egon posted recently on the situation with scientists leaving X and moving to another microblogging platform. He pointed out some pros and ...

Following on from my previous post on the topic, I will shortly be leaving Nxera Pharma (Sosei Heptares as was). The last five years at N...

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...