rdkit-devel

[Rdkit-devel] Default values for morgan fingerprints / incomplete uninstall_rdkit.sql script

[Adrian S. <am...@ca...>]

Hi Greg,

I have seen on the wiki that you wanted to include a default value for
the morganbv_fp() function - a very easy and straightforward
implementation looks like this:

CREATE OR REPLACE FUNCTION morganbv_fp(mol,int default 2)
RETURNS bfp
AS '$libdir/rdkit'
LANGUAGE C STRICT IMMUTABLE;

I don't know when this was implemented in PostgreSQL but it works fine in 9.0+.

Another thing: The uninstall_rdkit.sql script is not complete: Some
types and operators are left, the qmol type for example.

Cheers,

Adrian

Re: [Rdkit-devel] Default values for morgan fingerprints / incomplete uninstall_rdkit.sql script

[Greg L. <gre...@gm...>]

Hi Adrian,


On Mon, Feb 14, 2011 at 12:42 PM, Adrian Schreyer <am...@ca...> wrote:
>
> I have seen on the wiki that you wanted to include a default value for
> the morganbv_fp() function - a very easy and straightforward
> implementation looks like this:
>
> CREATE OR REPLACE FUNCTION morganbv_fp(mol,int default 2)
> RETURNS bfp
> AS '$libdir/rdkit'
> LANGUAGE C STRICT IMMUTABLE;
>
> I don't know when this was implemented in PostgreSQL but it works fine in 9.0+.

That looks useful. If I decide to abandon the explicit radius, it's
nice to know how to do so.

> Another thing: The uninstall_rdkit.sql script is not complete: Some
> types and operators are left, the qmol type for example.

Should only have been the qmol type and associated operators, right?
It should be fixed now (in svn). Thanks for pointing it out.

Best,
-greg