liamwilbraham Goto Github PK

2019-small-molecule-mapping

blackjackreinforce

calcreate

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

databaseoptimizer

db-builder

Dashboard for curating databases of molecular building blocks

jtnnencoder

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

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)

molz

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

polyhts

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

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

stk

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

taucauto

Automatically extract the bandgap of a material by the Tauc method

teaching-examples

Examples of python that may be useful for research projects

uspto-analysis

analyzing USPTO database for information about particular reaction classes