On Dec 13, 2007, at 3:50 AM, Gianfranco wrote: > Rajarshi Guha wrote: > > I wrote this, because in pubchem maccs the bit number 344 (encoding > the presence of substructure C(~C)(~H)) is high for the Ethane > molecule. > This means that this bit encodes for any carbon-carbon pair where > the first carbon is bonded to at least one hydrogen. > > But if we use the Daylight tool, with these SMILES > O=CC=O > CCC > C(C)(C)CC > only the third is positive (you are on right)... > but the first SMILES doesn't....
[CH1,CH2,CH3]~C matches all 3 correctly PS: Please keep discussions on list as it may be helpful to others later on ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- ------------------------------------------------------------------------- SF.Net email is sponsored by: Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://ad.doubleclick.net/clk;164216239;13503038;w?http://sf.net/marketplace _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
