swetox / KNIME-workflows

Workflows for prediction of inhalation toxicokinetics from chemical structure including the individual steps in the training and optimization of QSPR models, model selection and prediction of partition coefficients, applicability domain and toxicokinetics profile.

KNIME-TK-workflows

Workflows for prediction of inhalation toxicokinetics from chemical/moleuclar structure, including the workflows for the individual steps in the developmental process. The cohesive workflows come in three versions: single exposure setup, multiple exposure setups and HFC exposure setups.

The work file "Installation guide for KNIME.docx" provides a guide for installation of KNIME and the appropriate settings and other programs needed for running the workflows. This should be read and followed before downloading workflows.