Dear fellow RDKitters,
my GoogleFu is failing me.
Does someone know a current example for using RDKit together with the
Postgresql cartridge and Django?
Many thanks in advance.
Kind regards,
Axel
--
Dive into the
Hi Alex,
Yes, we have :)
Please read this blog post:
http://chembl.blogspot.co.uk/2014/10/django-model-describing-chembl-database.html
and check myChembl for working example:
http://chembl.blogspot.co.uk/2014/10/mychembl-19-released.html
Cheers,
Michał
On Mon, Feb 9, 2015 at 11:19 AM, Pahl,
Hi Michal,
exactly what I was looking for, I don't know how I could have missed that,
Many thanks,
Axel
On 09.02.2015 12:26, Michał Nowotka wrote:
Hi Alex,
Yes, we have :)
Please read this blog post:
http://chembl.blogspot.co.uk/2014/10/django-model-describing-chembl-database.html
and
Axel,
I'm glad to hear that.
In case of any questions, please let me know or write to myche...@ebi.ac.uk
Michał
On Mon, Feb 9, 2015 at 11:54 AM, Pahl, Axel axelp...@gmx.de wrote:
Hi Michal,
exactly what I was looking for, I don't know how I could have missed that,
Many thanks,
Axel
On
Hi all,
I'm generating a 3D mol:
assert isinstance( self._mol, rdkit.Chem.rdchem.Mol )
m = rdkit.Chem.AddHs( self._mol )
rdkit.Chem.AllChem.EmbedMolecule( m )
rdkit.Chem.AllChem.UFFOptimizeMolecule( m )
return rdkit.Chem.MolToMolBlock( m )
and I get
Hi Dimitri,
AllChem.EmbedMolecule returns the ID of the conformer that is generated, -1
on failure. In this case you get -1.
In [13]: m = Chem.MolFromMolFile('./tetraoleylcardiolipin.sdf')
In [15]: AllChem.EmbedMolecule(m)
Out[15]: -1
For large molecules like this one, it is often more
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