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InviteWorkflow Entry: QSAR workflow to measure the time used for calculating different qsar properties
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 Version 1
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Version created on:
29/08/08 @ 13:31:12
by:
Thomasku
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Last edited on: 29/08/08 @ 13:40:53 by: Thomasku
Title: QSAR workflow to measure the time used for calculating different qsar properties
Type: Taverna 1
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Description
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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Option 1:
Launch in TavernaNote: you need to have both the WHIP Launcher and the Taverna myExperiment/WHIP plugin installed on your machine for this to work. See here for information.
Option 2:
Copy and paste this link into File > 'Open workflow location...'
http://www.myexperiment.org/workflows/386/download?version=1
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[1] - QSAR workflow to measure the time used for calculating different qsar properties
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