Hi Greg,
It would be great to gain the experience. I am working on a registration
project where we will likely need to surface additional functions in the
cartridge, just to try them out. So, knowing how to do that in a way
where things that turn out useful can be contributed back cleanly would
be great.
> if structures don't have conformers
Ah, yes; good question. Decisions, decisions... I'll dodge the question
:-) and say it sounds like a perfect fit for an optional parameter, e.g.
mol_to_ctab(m mol, add_depiction_if_missing bool default true)
I would go for default true because I believe that is the general
preference.
Cheers
-- Jan
On 2014-02-21 16:47, Greg Landrum wrote:
Hi Jan,
Great idea. I'd be happy to add it, but I can also "talk" you through
it if you want to gain the experience.
One important question: if structures don't have conformers (if they
are loaded from SMILES, for example), should ctabs with all zero
coordinates be generated or should depictions be generated?
-greg
On Fri, Feb 21, 2014 at 2:23 PM, Jan Holst Jensen
<[email protected] <mailto:[email protected]>> wrote:
Hi Greg,
Are there any plans for a mol_*to*_ctab() function in the PG
cartridge ? Would make SD file export from the database a bit easier.
If there are no immediate plans, I can take a stab at adding it
myself.
* Looks like rdkit_io.c is the place to add it ?
* Should I manually define the new SQL function in rdkit.sql.in
<http://rdkit.sql.in>, or is there some higher-level place I
should add it instead ?
Cheers
-- Jan
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