SMILES enumeration

Oct

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 interesting for a lot of people, thank you for reading. One thing that I worried about was how nearby molecules seem more related when comparing the SMILES strings rather than the molecules. ...

Dec

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 that give on-the-fly enumeration and vectorization for training of SMILES based Recurrent Neural Network (RNN) models of molecules for ...