Liam Wilbraham

smilescombine. Combinatorially combine functional groups with molecular templates

pychemlp. Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties

molz. Statistical analysis tool to help identify molecular substructures that promote target properties.

taucauto. Automatically extract the bandgap of a material by the Tauc method

jtnnencoder. Pip installable version of the encoder portion of the Junction Tree Variational Autoencoder https://arxiv.org/abs/1802.04364,

polyhts. High-level module for ultra-fast structural optimisation and property calculations of organic co-polymers.

BlackjackReinforce. Python

calcreate. Simple python API for fast creation of input files for popular quantum chemistry codes

teaching-examples. Examples of python that may be useful for research projects