Dries VR's repositories
molzip
The gzip classification method implemented for molecule classification.
selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
fragment_expansion
Software tools for fragment-based drug discovery (FBDD)
Free-Wilson
An implementation of the Free-Wilson SAR analysis method using the RDKit
floweaver
View flow data as Sankey diagrams
Platypus
A Free and Open Source Python Library for Multiobjective Optimization
hyperopt-sklearn
Hyper-parameter optimization for sklearn
chemprop
Chemical Property Prediction with Graph Convolutional Networks
whales_descriptors
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
rsgbelgium-website
Website for RSG Belgium
UGM_2017
2017 RDKit UGM
AltaCV
Yet another alternative curriculum vitae/résumé class with LaTeX
optunity
optimization routines for hyperparameter tuning
biopython.github.io
Source of biopython.org website, migrated from MediaWiki
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