QSAR Descriptor Calculation Workflow

Created: 2011-02-18 10:53:32      Last updated: 2011-07-21 18:44:31

This workflow calculates QSAR properties and saves them as a CSV file. The molecules are read iteratively from a SD file. Additionally it writes out the molecules with unknown atom types, salt counter ions, curated molecule library with UUIDs and the used calculation time of every QSAR descriptor as a CSV file.Furthermore explicit hydrogens are added and a Hueckel aromaticity detection is performed.

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