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Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
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2-D xgboost tool #105

Closed alejandrovr closed 2 years ago

alejandrovr commented 2 years ago

A PR to draft the 2d based predictor

stefdoerr commented 2 years ago

Most functionality was moved here https://github.com/Acellera/moleculekit/commit/e566d0bb6f241b7db693aa0797da86ce386d7dbb

except the XGBoost which belongs in a different repo