dehaenw

dehaenw's repositories

Algorithmic inversion of extended connectivity fingerprints (ECFP)

Language:Jupyter NotebookGPL-3.014 20

Reaction-informed Fusion of Fragments (RiFF

Language:PythonGPL-3.06 20

ultra compact random molecule generator

Language:PythonGPL-3.02 10

quick and dirty logS approximation with xgboost

Language:PythonMIT100

A simple python implementation of a discrete cross-correlation like score to assess similarity between raw XRPD patterns.

Language:PythonGPL-3.0010

My site (website under construction)

Language:HTML000

a curated set of natural products

MIT010

A tool for creating Quantitative Structure Property Relationship (QSPR) models.

Language:Jupyter NotebookMIT000

The official sources for the RDKit library

Language:HTMLBSD-3-Clause000