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Items tagged with "atomtyping" (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: 06/11/08 @ 22:25:28
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License: Creative Commons Attribution-Share Alike 3.0 Unported License
This workflow is used to analyse the result of the atom typing workflow. It creates a pdf document contains a diagram to visualise the outcome from the atom typing test to detect the for the cdk unknown atom types.
Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0 Viewed: 32 times | Downloaded: 22 times Tags (5): |
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