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Items tagged with "reading mdl sd-file" (5)

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Workflows (5)

Taverna 1 Original Uploader Thomasku	Insert Molecules into Database (v1) Created: 29/08/08 @ 09:59:06 \| Last updated: 29/08/08 @ 10:17:02 Credits: Thomasku License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 179 times \| Downloaded: 50 times Tags (6): cdk-taverna \| database storing \| iterative file reader \| pgchem::tigress \| postgres \| reading mdl sd-file	View Download (v1)
Taverna 1 Original Uploader Thomasku	InsertMoleculesIntoDatabase (v1) Created: 05/11/08 @ 10:30:38 Credits: Thomasku License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 57 times \| Downloaded: 26 times Tags (5): cdk-taverna \| database storing \| pgchem::tigress \| postgres \| reading mdl sd-file	View Download (v1)
Taverna 1 Original Uploader Thomasku	Topological Substructure Search Workflow (v1) Created: 06/11/08 @ 16:59:02 Credits: Thomasku License: Creative Commons Attribution-Share Alike 3.0 Unported License This workflow performs a topological substructure search. The molecules to be searched are loaded from a MDL SD file. The substructure is loaded from a SMILES (workflow input). The matched molecules are converted to CML and for the molecules which do not contain the substructure the InChI is generated. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 94 times \| Downloaded: 28 times Tags (6): cdk-taverna \| cml generation \| inchi generation \| reading mdl sd-file \| smiles parsing \| substructure search	View Download (v1)
Taverna 1 Original Uploader Thomasku	Reaction Enumeration Workflow (v1) Created: 21/11/08 @ 15:25:01 Credits: Thomasku License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 47 times \| Downloaded: 20 times Tags (5): cdk-taverna \| molecules to pdf table \| pdf \| reaction enumeration \| reading mdl sd-file	View Download (v1)
Taverna 1 Original Uploader Thomasku	Reaction Enumeration Workflow (v1) Created: 22/11/08 @ 16:55:34 Credits: Thomasku Attributions: Reaction Enumeration Workflow License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 49 times \| Downloaded: 25 times Tags (5): cdk-taverna \| molecules to pdf table \| pdf \| reaction enumeration \| reading mdl sd-file	View Download (v1)