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Tag: cheminformatics Licence: by-sa

Workflow Download from ChemSpider using Accurate Mass (2)

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Created: 2007-11-26 | Last updated: 2008-02-05

Credits: User Egon Willighagen

Workflow Visualize Molecules from DBPedia as Molecu... (3)

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Downloads entries from DBPedia which have a SMILES and creates a molecule table with 2D structures of the hits found with SPARQL.

Created: 2010-03-14

Credits: User Egon Willighagen

Workflow Open PDB entries in Jmol for hits found fo... (3)

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Queries Bio2RDF for proteins of which the title contains 'HIV', downloads them using the EMBL webservices and opens them in Bioclipse for visualization with Jmol.

Created: 2010-03-14 | Last updated: 2010-06-23

Credits: User Egon Willighagen

Workflow Download QSAR data sets using the OpenTox ... (1)

 Bioclipse script that uses the OpenTox API 1.1 to download all QSAR data sets from a given service.

Created: 2010-03-22

Credits: User Egon Willighagen

Workflow Kabsch Alignment of Small Molecules (1)

Aligns molecules using the Kabsch alignment and visualizes the results in the Jmol viewer.

Created: 2009-10-30

Credits: User Egon Willighagen

Workflow Download CAS numbers and save as SD file (1)

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Download molecules from a REST services using the CAS registry number, create 3D coordinates and save the results as a MDL SD file.

Created: 2009-10-15

Credits: User Egon Willighagen

Workflow /me is having Bioclipse/XMPP/RDF fun.js (1)

Bioclipse script that combines RDF (DBPedia), XMPP cloud services, and local CDK functionality to gain some information on Farnesol in Bioclipse.

Created: 2009-08-21

Credits: User Egon Willighagen

Workflow Create Ugi Library 001 (1)

Creates a virtual library of SMILES codes for all possible combinations of Ugi products based on lists of SMILES of starting materials in a Google Spreadsheet.  Uses Rajarshi Guha's web service. Can someone create a Taverna workflow that does this?

Created: 2008-12-04

Credits: User Jean-Claude Bradley

Workflow Determine the Maximum Common SubStructure ... (1)

BSL script to determine the maximum common substructure (MCSS) of a list of molecules and opens this in a JChemPaint editor.

Created: 2009-10-23

Credits: User Egon Willighagen

Creator

Pack Isosteric transform library


Created: 2020-04-27 13:23:39 | Last updated: 2020-04-27 13:29:56

This Isostere pack contains files where isosteric transforms have been generated from a variety of sources and equivalent chemical descriptors.For example one can generate a measure of CDK molecular complexity (branching and ring order add complexity) and then find fragments , frequently occurring R-groups or small molecules that have same value. This naturally leads to well known isosteres, amongst others.

1 item in this pack

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