dehaenw
Interested in cheminformatics, organic chemistry, medicinal chemistryand sound synthesis.
Praha
Pinned Repositories
cross-correlation
A simple python implementation of a discrete cross-correlation like score to assess similarity between raw XRPD patterns.
dehaenw.github.io
My site (website under construction)
ECFPinvert
Algorithmic inversion of extended connectivity fingerprints (ECFP)
MorCAta
Morgan fingerprint Collision ATtAcker
naturalproducts
a curated set of natural products
QSPRpred
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
RiFF
Reaction-informed Fusion of Fragments (RiFF
tinygenerator
ultra compact random molecule generator
world-s-simplest-ECFP
the world's simplest ECFP
XGBlogS
quick and dirty logS approximation with xgboost
dehaenw's Repositories
dehaenw/ECFPinvert
Algorithmic inversion of extended connectivity fingerprints (ECFP)
dehaenw/RiFF
Reaction-informed Fusion of Fragments (RiFF
dehaenw/tinygenerator
ultra compact random molecule generator
dehaenw/world-s-simplest-ECFP
the world's simplest ECFP
dehaenw/MorCAta
Morgan fingerprint Collision ATtAcker
dehaenw/XGBlogS
quick and dirty logS approximation with xgboost
dehaenw/cross-correlation
A simple python implementation of a discrete cross-correlation like score to assess similarity between raw XRPD patterns.
dehaenw/dehaenw.github.io
My site (website under construction)
dehaenw/naturalproducts
a curated set of natural products
dehaenw/QSPRpred
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
dehaenw/rdkit
The official sources for the RDKit library