All content

Search filter terms
Filter by category
Filter by type
Filter by tag
Filter by user
Filter by licence
Filter by group
Results per page:
Sort by:
Showing 8 results. Use the filters on the left and the search box below to refine the results.
Type: Taverna 1 Tag: pgchem::tigress
Uploader

Workflow Atom typing of molecules from database (1)

Thumb
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...

Created: 2008-09-06

Credits: User Thomasku

Uploader

Workflow Calculation of molecular descriptors for m... (1)

Thumb
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.

Created: 2008-11-15

Credits: User Thomasku

Uploader

Workflow Insert Molecules into Database (1)

Thumb
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

Created: 2008-08-29 | Last updated: 2008-08-29

Credits: User Thomasku

Uploader

Workflow Molecular Weight Distribution (1)

Thumb
This workflow calculates the molecular weight of molecules stored in a postgres sql database with the Pgchem::tigress chemoinformatics cardridge. The cardridge perform the molecular weight calculation. The get a moleculear weight distribution worker creates a chart of the available data.

Created: 2008-11-07

Credits: User Thomasku

Uploader

Workflow Extract ChEBI molecules from TSV file and ... (1)

Thumb
This worklfow load a TSV file from the ChEBI database. (normally structures.tsv) After the extraction of the molecules from the TSV file all non MDL mol files are removed before the valid molecules are inserted into a database.

Created: 2008-11-06

Credits: User Thomasku

Uploader

Workflow Substructure Search On Database (1)

Thumb
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.

Created: 2008-11-06

Credits: User Thomasku

Uploader

Workflow InsertMoleculesIntoDatabase (1)

Thumb
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.

Created: 2008-11-05

Credits: User Thomasku

Uploader

Workflow Iterative loading of molecules from databa... (1)

Thumb
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.

Created: 2008-11-03

Credits: User Thomasku

Results per page:
Sort by: