Noel O'Blog

I was reading over my recent blogpost on MMPA when I started wondering whether the approaches I described actually were the best ways of fi...

SmiZip is a compressor for SMILES strings that uses the unused characters from the extended ASCII set. So, for example, while the character...

An efficient approach to Matched Molecular Pair Analysis (MMPA) consists of fragmenting molecules at a subset of single bonds and then colla...

Introducing ReplaceR , a webapp that suggests R group or linker replacements that a medicinal chemist might consider making after the query...

A while back , I wrote a library called partialsmiles to parse and validate prefixes of SMILES strings. I've just updated it with a min...

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...