Re: [Rdkit-discuss] maccs keys

2010-05-05 Thread Cedric MORETTI
Tks you greg I find a paper in the web... Cedric -Original Message- From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: mardi, 4. mai 2010 20:27 To: Cedric MORETTI Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] maccs keys Dear Cedric, On Tue, May 4, 2010 at 5

[Rdkit-discuss] Partial Charges with RDKIT

2010-05-05 Thread Cedric MORETTI
Hello all, I calculate a descriptor with RDKIT and in the manual in chapter 14, there are a list of descriptor... It's writing Partial Charges... But when I am looking my data I didn't fond. I have this descriptor ( I remove the fragments descriptor) Smiles,BalabanJ,BertzCT,Chi0,Chi0n,Chi0v,Chi

Re: [Rdkit-discuss] Partial Charges with RDKIT

2010-05-05 Thread Greg Landrum
Hi Cedric, On Wed, May 5, 2010 at 11:42 AM, Cedric MORETTI wrote: > Hello all, > > I calculate a descriptor with RDKIT and in the manual in chapter 14, there > are a list of descriptor… It’s writing Partial Charges… > > But when I am looking my data I didn’t fond. > > I have this descriptor ( I r