I’ve wanted to update this channel for quite a while, but somehow kept postponing it.

So, a small update from me: together with Adrian Mirza and Kevin Maik Jablonka at LAMA Lab, we recently released OpenClatura, an open-source tool for deterministic and inspectable structure-to-name conversion.

In simple terms, it takes a molecular structure and tries to generate a systematic chemical name while also showing how it arrived at that result.

We’re currently looking for people who can help us test it. Weird molecules, incorrect names, unexpected outputs, OPSIN mismatches, integration ideas, and brutally honest feedback are all very welcome.

You can install it with:

pip install openclatura

GitHub:
https://github.com/lamalab-org/openclatura

Also, I’ll try not to disappear from this channel for quite so long again.