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Items tagged with "postgres" (5)

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Workflows (5)
Original Uploader

Workflow Insert Molecules into Database (1)

Created: 29/08/08 @ 09:59:06 | Last updated: 29/08/08 @ 10:17:02

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow reads the molecules form the an MDL SD File and stores them into a database. The database used here is a Postgres SQL database which uses the PGChem::Tigress chemoinformtic extension. To run this workflow you have to install the CDK-Taverna Plug-in for Taverna 1.7.1.0 from http://cdk-taverna.de/plugin

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

Viewed: 195 times | Downloaded: 53 times

Tags (6):

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 InsertMoleculesIntoDatabase (1)

Created: 05/11/08 @ 10:30:38

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow load molecules into a database. The molecules originally are stored in a MDL SD file. As workflow input an origin is added to each molecule which gets stored into the database. The output of the workflow shows logs from the database insert process.

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

Viewed: 61 times | Downloaded: 30 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

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Non-Information Resource URI: http://alpha.myexperiment.org/tags/917


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