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
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','w+'),Chem.MolToMolBlock(m)
Thank you for your answer. That is what I'm trying to do. Having the inchi
string inside inChi variable:
from rdkit import Chem
m = Chem.MolFromInchi(inChi)
I get this error
AttributeError: 'module' object has no attribute 'MolFromInchi'
I think it is well imported, isn't it?
El Aug 26,
Hi,
I personally don't use the inChi support, but I am aware that you have to
install it as an optional package.
Optional packages
If you would like to install the RDKit InChI support (first available in
the Q2 2011 release), follow the instructions in $RDBASE/External/INCHI-API to
get a
Thank you very much!!
I'll do it
Best,
Andrés
El Aug 26, 2014, a las 5:22 PM, Nicholas Firth escribió:
Hi,
I personally don't use the inChi support, but I am aware that you have to
install it as an optional package.
Optional packages
If you would like to install the RDKit InChI
Hi,
I have just installed rdkit on a RHEL machine (from source) together with
postgresql 9.0 (from the repo on the website). rdkit is doing fine on the ctest
results and modules import fine while postgresql is also OK.
In contrast, attempts to build the cartridge are not so good (results
just solved that problem (I had messed up the path in .bashrc when inserting
the necessary rdkit path) but not out of the woods yet. The make make
install make installcheck command gives me this:
gcc -I/usr/local/include -I/home/apannife/rdkit2/RDKit_2014_03_1/Code
-DRDKITVER='007200'
On 2014-08-26 17:34, Andrew Pannifer wrote:
Hi,
I have just installed rdkit on a RHEL machine (from source) together
with postgresql 9.0 (from the repo on the website). rdkit is doing
fine on the ctest results and modules import fine while postgresql is
also OK.
In contrast, attempts to
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