-descriptive error:
OK 1
[10:26:40] ERROR:
OK 2
Why could this be happening? Any ideas?
Thank you very much
Andrés
El Aug 26, 2014, a las 5:25 PM, acanada escribió:
Thank you very much!!
I'll do it
Best,
Andrés
El Aug 26, 2014, a las 5:22 PM, Nicholas Firth escribió:
Hi,
I
Hello,
What is the best approach to write mol/sdf files for a compound which I already
have chebi, inChi?
I have noticed that there is a class SmilesWriter to do this from the Smiles.
Thank you for your help
Andrés
**NOTA DE CONFIDENCIALIDAD** Este correo electrónico, y en su caso los ficheros
, 2014, a las 4:55 PM, Paul Emsley escribió:
On 26/08/14 10:42, acanada wrote:
What is the best approach to write mol/sdf files for a compound which I
already have chebi, inChi?
m=Chem.MolFromInchi('InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3')
print file('foo.mol
Nicholas C. Firth | PhD Student | Cancer Therapeutics
The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton |
Surrey | SM2 5NG
T 020 8722 4033 | E nicholas.fi...@icr.ac.uk | W www.icr.ac.uk | Twitter
@ICRnews
From: acanada [acan
Hello,
I have a postgres table with compound names and other info. I want to save also
.mol or .sdf information associated to this compounds. I'm getting the
structure information from the chebi web service and I assume that I have to
save this info in some way in order to enable the
:59 AM, Greg Landrum escribió:
[Andres: sorry you're getting two copies of this; I forgot to include the
mailing list on the first one]
Hi Andres,
On Tue, Jun 24, 2014 at 5:43 PM, acanada acan...@cnio.es wrote:
I'm very new to RDKit and the RDKit database cartridge. I'm not chemist so
]
#We setup the image file
size = (240, 240)
#Create the molecule using SMILES as input
m = Chem.MolFromSmiles(smile)
#Draw the molecule and save in path
Draw.MolToImage(m, path, image_format, size=size)
El Jun 25, 2014, a las 10:38 AM, acanada escribió:
Hi
Hello,
I'm very new to RDKit and the RDKit database cartridge. I'm not chemist so
please my apologize for the simple question.
After reading the documentation it's clear to me how to create the emolecules
database with the raw_data table and populate with the version.smi.gz file
8 matches
Mail list logo
