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:

• function: get_compound_info, URL: http://www.specs.net/get_compound_info.php
  This service will provide you with a XML file holding relevant compound information when a valid Specs ID number is passed via a GET request. The argument used is specsid following a valid Specs ID number.

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

Supported operations:

• FindSpecsId
  Description of operation:  Find a Specs ID number by input of a MDL number, InChI^(TM) string, Standard InChIKey^(TM), SMILES string, CAS number, IUPAC name or other public compound identifier.
  
  Input: A MDL number, InChI^(TM) string, Standard InChIKey^(TM), SMILES string, CAS number, IUPAC name or other public compound identifier.
  Input field name and type:
  - findspecsid (string)
  
  Output field names and types: A valid Specs ID number (in case found)
  - idnumber (string)

• GetInfoOnSpecsId
  Description of operation: Retrieve compound information of a Specs ID number
  
  Input: A valid Specs ID number
  Input field name and type:
  - idnumber (string)
  
  Output field names and types:
  - available (double)
  - molformula (string)
  - molweight (double)
  - saltdata (string)
  - logp (double)
  - logs (double)
  - tpsa (double)
  - chiral (string)
  - hacceptors (number)
  - hdonors (number)
  - rotatablebonds (number)
  - ratoralld50 (double)
  - loael (double)
  - ames (double)
  - dtp (double)
  - mdlnumber (string)
  - name (string)
  - inchi (string)
  - inchikey (string)
  - smiles (string)
  - molfile (string / V2000 Accelrys (former MDL) V2000 molfile)

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

Example 1: Retrieve compound information of a Specs ID number

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

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.

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 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.

Download this example KNIME flow.