QSAR workflow to measure the time used for calculating different qsar properties

Created: 2008-08-29 13:31:12      Last updated: 2008-08-29 13:40:52

This workflow loads molecules from a database. Each molecule goes through the atom typing, gets its explecite hydrogens and the detection of the hueckel aromaticity. After that different qsar properties will be calculated. The output of this workflow will be a qsar vector as a csv file and a file which contains the time needed to calculate each qsar property.

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