piwheels

qsprpred

A cheminformatics package for training and testing QSAR/QSPR models

Installation

In a virtualenv (see these instructions if you need to create one):

pip3 install qsprpred

Dependencies

• tqdm
• matplotlib
• boruta
• gbmtsplits
• xgboost
• jsonpickle
• mlchemad
• papyrus-scripts
• ml2json
• mols2grid
• numpy
• parameterized
• rdkit
• chembl-structure-pipeline
• gitpython
• scikit-learn
• pebble
• pandas
• optuna

Releases

Version	Released	Bookworm Python 3.11	Trixie Python 3.13	Files
3.2.1	2024-10-02
qsprpred-3.2.1-py3-none-any.whl (4 MB)
3.2.0	2024-08-29
qsprpred-3.2.0-py3-none-any.whl (4 MB)
3.1.1	2024-07-02
qsprpred-3.1.1-py3-none-any.whl (3 MB)
3.0.2	2024-03-28
qsprpred-3.0.2-py3-none-any.whl (4 MB)

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