LiamWilbraham

molz

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

pychemlp

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

smilescombine

Combinatorially combine functional groups with molecular templates

jtnnencoder

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

taucauto

Automatically extract the bandgap of a material by the Tauc method

polyhts

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

BlackjackReinforce

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

2019-small-molecule-mapping

db-builder

Dashboard for curating databases of molecular building blocks

databaseoptimizer

kaggle

Repository for practice on kaggle datasets

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

molecule-chef

Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)

stk

A Python 3 library for building, manipulating, optimizing and designing molecules.

uspto-analysis

analyzing USPTO database for information about particular reaction classes