tblaschke

reinvent-memory

Code for memory-assisted reinforcement learning

reinvent

Updated code for molecule generator REINVENT

reinvent-multi-target

autoencoder

Contains the AE architectures for 10.1002/minf.201700123

Reinvent-2.0

reinvent-classifiers

ExCAPE data extraction and SVM training for reinvent-memory

reinvent-mmp-analysis

MMP analysis for reinvent-memory

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

pykernels

Python library for working with kernel methods in machine learning

vizor

Visualization for REINVENT

docker

Python environments as docker images for my code

linuxbrew-core

:beers::penguin: Core formulae for the Linuxbrew package manager

QUIP

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

RAscore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

reaction_manager_rdkit

A RDKit-based Python module containing a set of 21 published reactions from medicinal chemistry which can be employed for rule-based fragmentation/formation of single acyclic bonds.

ReinventCommunity

scikit-learn

scikit-learn: machine learning in Python

workshop