Pinned Repositories
BlackjackReinforce
calcreate
Simple python API for fast creation of input files for popular quantum chemistry codes
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,
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
taucauto
Automatically extract the bandgap of a material by the Tauc method
teaching-examples
Examples of python that may be useful for research projects
LiamWilbraham's Repositories
LiamWilbraham/molz
Statistical analysis tool to help identify molecular substructures that promote target properties.
LiamWilbraham/pychemlp
Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties
LiamWilbraham/smilescombine
Combinatorially combine functional groups with molecular templates
LiamWilbraham/taucauto
Automatically extract the bandgap of a material by the Tauc method
LiamWilbraham/jtnnencoder
Pip installable version of the encoder portion of the Junction Tree Variational Autoencoder https://arxiv.org/abs/1802.04364,
LiamWilbraham/polyhts
High-level module for ultra-fast structural optimisation and property calculations of organic co-polymers.
LiamWilbraham/BlackjackReinforce
LiamWilbraham/calcreate
Simple python API for fast creation of input files for popular quantum chemistry codes
LiamWilbraham/teaching-examples
Examples of python that may be useful for research projects
LiamWilbraham/2019-small-molecule-mapping
LiamWilbraham/db-builder
Dashboard for curating databases of molecular building blocks
LiamWilbraham/databaseoptimizer
LiamWilbraham/kaggle
Repository for practice on kaggle datasets
LiamWilbraham/keras-molecules
Autoencoder network for learning a continuous representation of molecular structures.
LiamWilbraham/molecule-chef
Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
LiamWilbraham/stk
A Python 3 library for building, manipulating, optimizing and designing molecules.
LiamWilbraham/uspto-analysis
analyzing USPTO database for information about particular reaction classes