Webservices

Initially I thought today was not going to be such a productive day. However, I have now managed to set up an online web server http://edcannon.hobby-site.com/CDKDescriptorCalculation.html) that can calculate descriptors from the Chemistry Development Kit given a smile string as input. The descriptors that have been implemented at present are:

• BCUT
• Fingerprint
• Apol
• Number of aromatic atoms
• Autocorrelation descriptor with polarisability
• Number of hydrogen bond acceptors
• Number of hydrogen bond donors
• Lipinski's rule of 5
• Total polar surface area
• XlogP

More descriptors will be made available later. I also intend to put an online service for machine learning algorithms in using the Open Source WEKA Java library.

Off to bed.