Re: [Rdkit-discuss] reading tag data from string, not file

Hi TJ, On Thu, Dec 30, 2010 at 2:27 AM, TJ O'Donnell wrote: > I can see how to read an sd file using SDMolSupplier and using mol.GetProp() > to get the tag data from the file. > But, I have each molblock (chunk of lines between in an sdf file) > in a separate string.  I don't see a way to ge

[Rdkit-discuss] reading tag data from string, not file

I can see how to read an sd file using SDMolSupplier and using mol.GetProp() to get the tag data from the file. But, I have each molblock (chunk of lines between in an sdf file) in a separate string. I don't see a way to get properties from that molblock string or even better from the mol=Che

Re: [Rdkit-discuss] Question: modifying default parameters for the RDKit fingerprint?

Hi Greg- No objection here. I've been using 1024 with 2 bits here. Are you still using 2048 for the default size? TJ O'Donnell On Tue, Dec 28, 2010 at 11:33 PM, Greg Landrum wrote: > Dear all, > > As I mentioned in an earlier message > (http://www.mail-archive.com/rdkit-discuss@lists.sourcefo