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atom typing

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Items tagged with "atom typing" (5)

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Workflows (5)

Taverna 1

Original Uploader

Thomasku

Atom typing of molecules from database (v1)

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

Credits: Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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: 131 times | Downloaded: 27 times

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Taverna 1

Original Uploader

Thomasku

Iterative loading of molecules from database with aromaticity detection (v1)

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

Credits: Thomasku

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: 57 times | Downloaded: 17 times

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Taverna 1

Original Uploader

Thomasku

Extraction of atom typing problems after loading of molecules from database (v1)

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

Credits: Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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: 28 times | Downloaded: 14 times

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Taverna 1

Original Uploader

Thomasku

Analyse the Atom Typing Result (v1)

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

Credits: Thomasku

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: 27 times | Downloaded: 13 times

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Taverna 1

Original Uploader

Thomasku

Calculation of molecular descriptors for molecules loaded from database (v1)

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

Credits: Thomasku

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: 87 times | Downloaded: 26 times

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