Sign in or Join FriendFeed
FriendFeed is the easiest way to share online. Learn more »
Jean-Claude Bradley
General Transparent Solubility Prediction using Abraham Descriptors - http://usefulchem.blogspot.com/2010...
General Transparent Solubility Prediction using Abraham Descriptors
Please let me know what those two descriptors are... please file feature requests at http://sf.net/projects/cdk - Egon Willighagen
molar volume and molar refractivity are the 2 descriptors we can't get off the CDK - Jean-Claude Bradley
not sure where to put the request at SourceForge - Jean-Claude Bradley
the AlogP descriptor generates molar refractivity. Not sure how accurate it is - Rajarshi Guha
thanks Rajarshi - we have had some problems with using AlogP from the CDK in the past - there is some discussion of it here too http://ff.im/3zfLJ - Jean-Claude Bradley
JC: http://sourceforge.net/project... Select Tracker -> Feature Request... please add the DOI if you have a specific algorithm in mind. - Egon Willighagen
OK added it Egon - I don't know of any open algorithms - Jean-Claude Bradley
rdkit implements G&C mr - Rajarshi Guha