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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: 148 times | Downloaded: 33 times

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: 74 times | Downloaded: 17 times

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: 40 times | Downloaded: 16 times