On 2016-03-03 15:23, Max Kretzschmar wrote:
Dear all,
I have a problem regarding the postgres cartridge. Everything is
working fine except the Inchi functions:
select * from mol_inchi('c1ccccc1'::mol);
mol_inchi
---------------------
InChI not available
(1 Zeile)
The RDKit was build from source with InChI support and they are
available within my python environment. The RDKit version I use is
2014_03_01, the cartridge version is 0.72.0. Did I miss something
here? Is there a parameter to set when building the cartridge?
I appreciate any help you can provide.
Max
Hi Max,
Indeed there is a parameter. You need to modify
Code/PgSQL/rdkit/Makefile. It starts with
# -------------------------
# Variables used and default values:
# USE_INCHI enables InChI functions; requires rdkit built with inchi support:
#USE_INCHI=0
# USE_AVALON enables the avalon fingerprint; requires rdkit built with avalon
support:
#USE_AVALON=0
# USE_THREADS links against boost.system; required with non-ancient boost
versions if inchi is enabled or the rdkit is built with threadsafe SSS:
#USE_THREADS=0
# STATIC_LINK links against the static RDKit libraries:
#STATIC_LINK=1
# -------------------------
Uncomment the #USE_INCHI=0 line and change it so it reads:
USE_INCHI=1
and then rebuild and reinstall the cartridge. That should do it :-).
Cheers
-- Jan Holst Jensen
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