Dear George,
On Mon, Mar 9, 2009 at 9:42 PM, George Oakman <[email protected]> wrote:
>
> Thanks for the tips. I had a look at MACCSkeys.py and it doesn't look too
> bad.
glad to hear it.
> The SMARTS patterns are defined in smartsPatts. What does the 0/1 integer
> flag next to the SMARTS string mean? e.g. ('[Si]',0), or ('[#7]',1).
Those are the thresholds for the corresponding bit to be set. For the
two examples you give above, the first bit would be set if the
molecule has >0 [Si] atoms, the second would be set if the molecule
has >1 [#7] atoms.
-greg
