All content

Search filter terms
Filter by category
Filter by type
Filter by tag
Filter by user
Filter by licence
Filter by group
Results per page:
Sort by:
Showing 3 results. Use the filters on the left and the search box below to refine the results.
Category: Workflow Tag: aromaticity detection Group: CDK-Taverna
Uploader

Workflow QSAR workflow to measure the time used for... (1)

Thumb
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.

Created: 2008-08-29 | Last updated: 2008-08-29

Credits: User Thomasku

Uploader

Workflow Calculation of molecular descriptors for m... (1)

Thumb
This workflow loads iteratively molecules from a database. For each molecule the atom typse are perceived before the hydrogens are added and the aromaticity is detected. Than the QSAR worker calculates the selected descriptors. The result of this calculation is stored in database table.

Created: 2008-11-15

Credits: User Thomasku

Uploader

Workflow Iterative loading of molecules from databa... (1)

Thumb
This workflow loads molecules from a database in an iterative manner using the SQL commands LIMIT and OFFSET. After the loading each molecule goes through an atom typing perception before the Hueckel Aromaticity Detector tries to detect the aromaticity. All id of the aromatic molecules will be written wo a text file.

Created: 2008-11-03

Credits: User Thomasku

Results per page:
Sort by: