Ecosystem

QSARmil is the top-level package that ties together two companion libraries, each responsible for one part of the pipeline.

  • QSARmil — the end-to-end molecular MIL pipeline: conformer generation, descriptor calculation, the command-line interface, and orchestrating the two packages below. github.com/KagakuLab/QSARmil

  • milearn (PyPI: mikit-learn) — the multi-instance learning algorithms QSARmil trains on top of descriptors: the MLP wrappers and the six networks described in Multi-instance learning, along with their stepwise hyperparameter optimization. github.com/KagakuLab/milearn

  • QSARcons (PyPI: qsarcons) — consensus model selection. Used to pick which trained models to combine into a final prediction; see Consensus modelling. github.com/KagakuLab/QSARcons

Both milearn and QSARcons are installed automatically as QSARmil dependencies — see Installation.