Long time ago in a GPU far-far away, the deep learning rebels are happy. They have created new ways of working with chemistry using deep learning technology
Learn how to make a jupyter notebook widget for annotation of atom properties
Not so long ago Greg Landrum published a blog post with an example of how the SVG rendering from RDKit in a jupyter notebook can be
Never do these mistakes when comparing regression models
Some time ago I stumbled upon some work by Patrick Walters which shows that correlation coefficients have a rather large standard error when the sample sets sizes
rdEditor: An open-source molecular editor based using Python, PySide2 and RDKit
At the RDKit UGM 2018 in Cambridge I made a lightning talk where I show cased rdEditor. I’ve wanted to write a bit about it for some
New Site
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