API

The website http://2dthermodynamics.info provides RESTful services to directly access the thermodynamic database and to do calculations. There are currently two services available (which do not require user authentication):

  • compute: This is used to compute the thermodynamics of a given molecule.

  • manage: This is used to access the database of information.

Quickstart

To compute the thermodynamics from 1-butyl radical given in the Nancy Linear Form (ch3/ch2/ch2/ch2(.)) the following entry can be made in the browser:

http://2dthermodynamics.info/calculate?nancy=ch3/ch2/ch2/ch2(.)

The output will be a string form of the thermodynamic elements for the 1-butyl radical.

If the output should be in XML, then output=xml could be appended:

http://2dthermodynamics.info/calculate?nancy=ch3/ch2/ch2/ch2(.)/output=xml


calculate

The compute api has the basic form (without parameters):

http://2dthermodynamics.info/calculate

The calculate command takes several parameters (some of which are optional):

  • (required) The id or molecule in structure line form of the molecule (nancy, smiles or inchi)

  • (optional) The form of the output (output), the default is XML format

  • (optional) Whether the individual components or the total should be given (total)

There are three parameters for specifying how the input molecule is to be specified:

  • nancy: This is the parameter used if the molecule is specified in nancy linear form, for example for 1-butyl radical, the parameter would be specified as nancy=ch3/ch2/ch2/ch2(.)

  • smiles: This is the parameter used if the molecule is specified in SMILES form, for example for butane, smiles=CCCC.

  • inchi: This is the parameter used if the molecule is specified in INCHI form, for example for butane, InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

For the output form, there are three possibilities:

  • xml: This gives the output as an XML entities. These are based on the CML form. (output=xml)

  • html (default): The output is in an html pattern for browsers (output=html)

  • text: A (readable) text version of the output (output=text)

Normally, the output is the set of benson and correction elements making up the calucation for the molecule. But if just the total is desired, then:

total=true

is given.