Hi
Long time back I used PL python with RDKit cartridge inside postgres i have
made a blog post here is the link might be of help
http://data2quest.blogspot.com/2014/07/converting-inchi-to-mol-using-plpython.html
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
Hi all,
I opened an issue at rdkit-github for that matter.
https://github.com/rdkit/rdkit/issues/626
Thanks to your comments! If you want look at the code snippet I posted.
At the moment, simply all stereo-isomers are generated.
regards
Soren
On Fri, Sep 25, 2015 at 12:19 AM, Axel Pahl
Hi Soren,
maybe this function which enumerates racemates with one stereocenter
into the corresponding enantiomers might help:
def enum_racemates(sdf_list_or_file, find_only=True, mol_id="molid"):
"""returns: result_sdf::list, racemic_molids::list
find_only==True: return new sdf as
On 2015-09-24 16:22, Tim Dudgeon wrote:
> I'm trying to get to grips with using the RDKit cartridge, and so far
> its going well.
> One thing I'm concerned about is molecule standardization, along the
> lines of the ChemAxon Standardizer that allows substructure searches to
> be done is a way that
Jan,
thanks for that. I'll give it a try.
Are there any examples of writing RDKit functions and procedures for
postgres in python?
I see this general postgres docs:
http://www.postgresql.org/docs/9.4/static/plpython.html
but wondered if there are any RDKit specific examples anywhere?
Tim
On
Tim,
I have a set of postgres python (PL/Python) functions using rdkit.
It is available at
https://github.com/tjod/rdchord
and some docs at
https://github.com/tjod/rdchord/wiki
TJ O'Donnell
On Fri, Sep 25, 2015 at 6:54 AM, Tim Dudgeon wrote:
> Jan,
>
> thanks for that.
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