WITH substructures AS
(
SELECT *
FROMyourtable
WHERE mol @> 'NC(=O)C(=O)C'
)
SELECT *
FROMsubstructures
WHERE mol @> '[H]N([H])C(=O)C(=O)C'::qmol
On Fri, Mar 18, 2011 at 09:54, JP wrote:
> I am not quite sure I got this - can you give me a practical example (with
> WITH)
I am not quite sure I got this - can you give me a practical example (with
WITH) ?
On 17 March 2011 20:05, Adrian Schreyer wrote:
> The easiest way would be to do a substructure search as a subquery or
> WITH statement first and then do a SMARTS search on the result. This
> way you can keep you
The easiest way would be to do a substructure search as a subquery or
WITH statement first and then do a SMARTS search on the result. This
way you can keep your hydrogens and the speed (most of it).
Adrian
On Thu, Mar 17, 2011 at 19:11, JP wrote:
> Could the API possibly be altered to allow for
Could the API possibly be altered to allow for H Removal (or not) ?
On 17 March 2011 18:50, Greg Landrum wrote:
> Hi JP,
>
> On Thu, Mar 17, 2011 at 2:55 PM, JP wrote:
> > I am using RDKit 2010_12_1, in particular the database cartridge - but I
> am
> > quite positive this is an RDkit core pro
Hi JP,
On Thu, Mar 17, 2011 at 2:55 PM, JP wrote:
> I am using RDKit 2010_12_1, in particular the database cartridge - but I am
> quite positive this is an RDkit core problem.
Well, problem... feature.. it's all a matter of perspective. :-S
> Now - I am trying a substructure search (using '@>'
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