#149 Abraham Descriptors

[Anonymous]

Would it be possible to calculate Abraham descriptors from SMILES?
E and V apparently can be calculated from the formula but S,A,B must be calculated using fragments, see:
http://www.documentarea.com/qsar/jamie_p.pdf
Also, this may be something too: http://dx.doi.org/10.1016/j.fluid.2004.12.017
Commercial version is absolv: http://www.acdlabs.com/products/admet/adme/

[Rajarshi Guha]

If someone can get a list of fragment SMARTS and their parameter values, this will be trivial