Hello Riccardo, Adrian , Greg and everyone else,
Thank you for all the replies:
I like the mol_from_pkl that greg pointed out
Thanks for pointers to the razi project ...I had looked at sqlalchemy but
decided to go with pure django ORM and then use raw() calls to get the
models from the database.
On Wed, Feb 26, 2014 at 7:26 PM, Adrian Jasiński
jasinski.adr...@gmail.comwrote:
you can try use razi:
Unfortunately, razi is currenly a bit old and unmaintained. Moreover it's
based on sqlalchemy and it wouldn't therefore integrate easily with the
django database api. One might consider
Hi Hari,
You can use mol_from_pkl(). Here's a quick demo:
In [20]: m = Chem.MolFromSmiles('c1cnccc1')
In [21]: pkl = buffer(m.ToBinary())
In [22]: curs.execute('select mol_from_pkl(%s)',(pkl,))
In [23]: curs.fetchone()
Out[23]: ('c1ccncc1',)
Is that enough to get you started?
-greg
On Tue,
you can try use razi:
http://razi.readthedocs.org/en/latest/database_creation_tutorial.html
pozdrawiam
Adrian
2014-02-26 18:34 GMT+01:00 Greg Landrum greg.land...@gmail.com:
Hi Hari,
You can use mol_from_pkl(). Here's a quick demo:
In [20]: m = Chem.MolFromSmiles('c1cnccc1')
In [21]:
Hi ,
I am a newbie to postgres and the rdkit postgres database cartridge.
I have gotten the cartridge installed and can query sub-structure
similarity and do other things as documented in the cartridge documentation
page.
To create a molecule from the cartridge the documentation
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