On Wed, Oct 29, 2008 at 4:36 PM, Robert DeLisle <[email protected]> wrote:
> Another 2 pence. Nik is clearly hijacking my thoughts.
>
> I had the same thoughts on fluoro - include a flag that would allow/disallow
> counting fluorine at all, and reduce it to aromatic fluorine only.
Ok, I can go along with this. I'm going to skip the flag to add
fluorine; if it's useful the "AcceptorsPlusFluorines" (or something)
descriptor can be added.
> I opted
> to consider that I would modify the definition myself, but on further
> consideration that might be problematic if any of my code (or someone
> else's) becomes available for public consumption. Differing definitions
> might create problems with performance or interpretation.
Agreed.
I've modified the definition of hydrogen bond acceptors to:
HAcceptorSmarts = Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),\
$([O,S;H0;v2]),$([O,S;-]),\
$([N;v3;!$(n-...@[o,N,P,S])]),\
$([nH0,o,s;+0])\
]')
This change was checked in as rev871.
I am, of course, open to further discussion. :-)
-greg
