ACD/Labs Online (I-Lab)

Open Server Affiliate Program

• Customized Access to Any ACD/I-Lab Service Using Web Forms 
• Authenticated Access to ACD/I-Lab Open Server 
• Guest Access to FREE IUPAC Naming service at ACD/Labs Online 

Customized Access to Any ACD/I-Lab Service Using Web Forms

To provide fast and easy customized access to the ACD/Labs Online (I-Lab) resources, you can use either formatted http requests or HTML forms containing hidden and visible data elements. Your HTML form should contain a number of required parameters (such as a code for an I-Lab Service or user session ID) and optional parameters necessary to carry out a calculation. You can use your own drawing tool to pass a chemical structure (or molfile) to the I-Lab engine, or use ACD/Labs own drawing interface. Note that a person submitting a request should have a valid account with ACD/Labs Online (I-Lab) in order to perform the calculation.

Below you can see an example form that allows you to obtain an IUPAC chemical name for your uploaded structure. In a similar way, forms can be set up to calculate a number of physicochemical parameters, predict an NMR spectrum, or search spectral and PhysChem databases.

After you've selected the required calculation options, uploaded a molfile and clicked Submit, the chemical structure is automatically forwarded to the ACD/Structure Drawing Applet incorporated into I-Lab to perform a prediction or search. Note that at this stage you will be asked for your ACD/Labs Online (I-Lab) login and password. If you are not yet registered with I-Lab you can do so here.

To learn more about establishing the customized access to the ACD/Labs Online from your own web site, please download the package with instructions and examples.

If you would like to join the ACD/Labs Affiliates Program and provide commercial access to the ACD/Labs Online (I-Lab) services from your website, please review Authenticated Access to I-Lab Open Server page

Example: Customized Access Form for ACD/Labs Online (I-Lab) IUPAC Name Service

Molfile:
Parameters:
Common  Use retained replacement: Yes toluene No methylbenzene  Advanced enclosing marks: Yes { [ ( ) ] } No ( ( ( ) ) )  Forward locants position: Yes 2-propene No prop-2-ene Old/New  Hantzsch-Widman new stems: Yes phosphinine No phosphorin  Extended fused list: Yes pentahelicene No dibenzo[c,g]phenanthrene  New functional group names: Yes sulfanyl No thio Structure  Ignore stereochemistry:   Ignore   Absolute   Racemic   Relative   Take into account MDL chiral flag  Stereo wedge direction: Yes Take into account No Ignore  Name preferred tautomeric form: Yes acetamide No ethanimidic acid Custom  Refuse to name: Fused multiparent systems Complex bridged fused systems Multiplicative nomenclature  Use biochemical names: Steroids, alkaloids, terpenes Carbohydrates Amino acids, peptides Ignore selected setting if cannot name otherwise
Start applet on load  Start calculation immediately

View a third-party example at: http://www.spresi.de/