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Molinspiration RESTful Web Services |
Molinspiration services namely calculation of molecular properties and bioactivity prediction are available also as RESTful web services. RESTful access to generation of 3D geometry from SMILES will be available later (July 2011).
The output is available either as a JSON string or plain text.
RESTful services may be accesses as:
http://www.molinspiration.com/cgi-bin/properties?smiles=URLEncodedSmiles&out=json|text
if property prediction is required, another paramater need to be added, namely &type=ba
Be careful to correctly URLEncode SMILES in the command line, otherwise special characters that may be present in SMILES strring will cause an error. Respective functions are easily available in Java, JavaScript and in Python.
Example of calculated properties for aspirine as JSON string:
{"status":"OK","smiles":"CC(=O)Oc1ccccc1C(O)=O","natoms":13,"MW":180.159,"PSA":63.604,"logP":1.434,"nrotb":3,"nON":4,"nOHNH":1,"volume":155.574,"nviolations":0}
Example of unsuccessful run (when incorrect SMILES is submitted):
{"status":"ERROR","error":"Error in aromatic system"}
Example of output as plain text (name and value are tab separated):
status OK smiles CC(=O)Oc1ccccc1C(O)=O natoms 13 nrotb 3 nviolations 0 nON 4 volume 155.574 nOHNH 1 logP 1.434 PSA 63.604 MW 180.159
The limit for a number of calculations for an IP address is 1000 per month to assure good availability of services for all users. This should be enough evon for larger academic projects as well as for testing the software.
Do not hesitate to contact as at info [at] molinspiration.com if you have any questions.