Unique selling points  Offices around the world  Factsheets 
  Compound Handling  Screening compounds  Building blocks  Natural products  Organic synthesis  Cheminformatics 
  Screening collaborations  COMDECOM  Other projects 
  Overview  Newsletter  Press releases  Meet us 
  Find your nearest contact  Offices around the world  Route description Head Office  Info request 
  Vacancies 

Specs.net Compound Power Gateway
For developers and advanced users, the Specs.net Compound Power Gateway webservice offers SOAP and REST access to the actual availability, properties and molfile of a Specs compound for integration into your application. For example you could call this webservice from a KNIME workflow in order to retrieve the applicable information and molfile of one of our compounds using a list of Specs ID numbers (example below).

REST services (http)
The Compound Power Gateway REST services can be accessed using the function(s) explained below:

SOAP services (https)
Please find the WSDL of this service here: https://www.specs.net/pgw/compoundpgw.php?wsdl

Supported operations:

Example usage of the Specs.net compound power gateway webservice with KNIME

Example 1: Retrieve compound information of a Specs ID number

Knime example

First use the Table Creator to enter a list of Specs ID numbers

Knime example

Use the Specs ID numbers for input in the Specs compund power gateway wsdl for the 'GetInfoOnSpecsId' operation as shown below. Map the column of the Specs ID numbers to the 'idnumber' input parameter and select the output columns you would like to retrieve and execute the nodes.

Knime example

Download this example KNIME flow.

 

Example 2: Retrieve the Accelrys (former MDL) V2000 molfile of a Specs ID number

Use the same steps as in previous example 1 but now choose the 'GetMolfileSpecsId' operation and select the molfile output. Additionaly the 'Molecule Type Cast' node should be executed to convert the molfile to a Knime Molecule type (select the structure column 'molfile' and structure type 'SDF').

To use the created molecule in, for example, one of the CDK (Chemistry Development Kit) nodes, the molecule should be converted into a compatible molecule for CDK usage first using the 'Molecule to CDK' node.

Knime example

Download this example KNIME flow.


 
 
 
  Copyright © 2002-2018, Specs      Home   Sitemap Disclaimer    Terms and Conditions    Privacy statement