Tag Results

Items tagged with "molecules to pdf table" (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 Load Molecules from a database and create ... (1)

Created: 05/11/08 @ 16:15:58

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow loads molecules from a database. The 2D structure of these molecules are shown within a table of a PDF document.

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

Viewed: 42 times | Downloaded: 36 times

Tags (3):

Original Uploader

Workflow Substructure Search On Database (1)

Created: 06/11/08 @ 12:02:18

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow takes as input a SMILES. This represents the substructure, for which the database gets searched. The output of this workflow is a PDF showing the 2D structures of the matched structure from the substructure search on the database.

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

Viewed: 97 times | Downloaded: 43 times

Tags (5):

Original Uploader

Workflow Reaction Enumeration Workflow (1)

Created: 21/11/08 @ 15:25:01

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

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

Viewed: 53 times | Downloaded: 25 times

Tags (5):

Original Uploader

Workflow Reaction Enumeration Workflow (1)

Created: 22/11/08 @ 16:55:34

Credits: User Thomasku

Attributions: Workflow Reaction Enumeration Workflow

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

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

Viewed: 56 times | Downloaded: 34 times

Tags (5):

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