To better support the change from company to blog site, the webpage theme has been updated and the historic blog posts transferred automatically. I have not yet
Wildcard Pharmaceutical Consulting will be Closed
Yesterday I moved the 300 km from Copenhagen in Denmark to Göteborg in Sweden. And today I started my new job as a Scientist at AstraZeneca. Sometimes a chapter of life must be closed to open a new and my new role is not compatible with continuing working as CEO and
Learn how to improve SMILES based molecular autoencoders with heteroencoders
Earlier I wrote a blog post about how to build SMILES based autoencoders in Keras. It has since been a much visited page, so the topic seems
Deep Chemometrics: Deep Learning for Spectroscopy
During my postdoc project at the Chemometrics and Analytical Technology section at Copenhagen University I worked with modeling of spectroscopical data with PLS models. Chemometrics is “the
Master your molecule generator: Seq2seq RNN models with SMILES in Keras
UPDATE: Be sure to check out the follow-up to this post if you want to improve the model: Learn how to improve SMILES based molecular autoencoders with
SMILES enumeration and vectorization for Keras
The SMILES enumeration code at GitHub has been revamped and revised into an object for easier use. It can work in conjunction with a SMILES iterator object
Learn how to teach your computer to "See" Chemistry: Free Chemception models with RDKit and Keras
The film Inception with Leonardo Di Caprio is about dreams in dreams, and gave rise to the meme “We need to go deeper”. The title has also
Cheminformatics in Excel part 2: RDKit4Excel
Previously I wrote about how to use the xlwings project to get RDKit functionality directly in Excel. Well, it wasn’t that directly as there were some intermediate
Cheminformatics in Excel: linking RDKit with Xlwings
Excel is widely used in businesses all over the world and can be used for many diverse tasks due to the flexibility of the program. I’ve been
Can children fold proteins?
Can children fold proteins? During the summer holidays I volunteered to hold a workshop about protein folding at the summer camp for Gifted Children Denmark. The idea