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Items tagged with "aromaticity detection" (3)
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Created: 29/08/08 @ 13:31:12 | Last updated: 29/08/08 @ 13:40:52
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License: Creative Commons Attribution-Share Alike 3.0 Unported License
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.
Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0 Viewed: 119 times | Downloaded: 90 times Tags (5): |
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Original Uploader |
Created: 03/11/08 @ 14:28:31
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License: Creative Commons Attribution-Share Alike 3.0 Unported License
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.
Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 1 | Citations: 0 Viewed: 67 times | Downloaded: 25 times Tags (7): |
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Original Uploader |
Created: 15/11/08 @ 15:12:05
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License: Creative Commons Attribution-Share Alike 3.0 Unported License
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.
Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0 Viewed: 105 times | Downloaded: 39 times Tags (9): |
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