Tag Results

Items tagged with "atom typing" (5)

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Workflows (5)
Original Uploader

Workflow Atom typing of molecules from database (1)

Created: 06/09/08 @ 11:08:43

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow loads molecules from a database. For each molecule the atom type gets perceived. The output of this workflow are a couple of text files. The frist text file contains all molecule id's which are loaded from the database. The second text file contains all molecules which had problems with the atom typing. This file contains the molecule id and the atom which caused the problem. The last output file, a pdf, contains all structures of the molecules which caused problems during the a...

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 150 times | Downloaded: 39 times

Tags (6):

Original Uploader

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

Created: 03/11/08 @ 14:28:31

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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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: 70 times | Downloaded: 30 times

Tags (7):

Original Uploader

Workflow Extraction of atom typing problems after l... (1)

Created: 05/11/08 @ 17:30:37

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow load molecules from the database and than checks whether the perception of the atom types works or not. After the extraction of the database identifier from all molecules which caused problems during this process will the identifier be written to a file.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 40 times | Downloaded: 25 times

Tags (3):

Original Uploader

Workflow Analyse the Atom Typing Result (1)

Created: 06/11/08 @ 22:25:28

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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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: 35 times | Downloaded: 26 times

Tags (5):

Original Uploader

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

Created: 15/11/08 @ 15:12:05

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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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: 115 times | Downloaded: 46 times

Tags (9):

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