tblaschke Goto Github PK

autoencoder

Contains the AE architectures for 10.1002/minf.201700123

deepchem

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

docker

Python environments as docker images for my code

linuxbrew-core

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

pykernels

Python library for working with kernel methods in machine learning

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.

reinvent

Updated code for molecule generator REINVENT

reinvent-2.0

reinvent-classifiers

ExCAPE data extraction and SVM training for reinvent-memory

reinvent-memory

Code for memory-assisted reinforcement learning

reinvent-mmp-analysis

MMP analysis for reinvent-memory

reinvent-multi-target

reinventcommunity

scikit-learn

scikit-learn: machine learning in Python

vizor

Visualization for REINVENT

workshop