select mol_inchikey(mol_from_smiles('CC'));
mol_inchikey
-----------------------------
OTMSDBZUPAUEDD-UHFFFAOYSA-N
But this was a lot of work.
Whatever I did, I could not get into the inchi section of the makefile
(which I filled up with $(info debuggingmessages) in true testing
tradition). My make version is 3.81. So I just commented the inchi ifeq
and endif lines (lol). The make actually failed after this. From the
error message I noticed I required a sudo apt-get install
libboost-system-dev. I am using boost 1.42.0 for the interested. Then
everything as normal:
make clean
make
sudo make install
in $RDBASE/Code/PgSQL/rdkit
dropdb testdb
createdb testdb
and
create extension rdkit;
select mol_inchikey(mol_from_smiles('CC'));
mol_inchikey
-----------------------------
OTMSDBZUPAUEDD-UHFFFAOYSA-N
And then a tear of joy and a laptop kicked out of the window.
Thanks Greg and Roccardo for your ideas -- I wouldn't have noticed this if
you hadn't pointed me in the right direction!
-
Jean-Paul Ebejer
Early Stage Researcher
On 12 February 2015 at 16:57, JP <[email protected]> wrote:
>
> On 12 February 2015 at 16:31, JP <[email protected]> wrote:
>
>> No such luck - yet.
>>
>> I stopped the database.
>>
>> My Makefile now looks:
>>
>> # -------------------------
>> # Variables used and default values:
>> USE_INCHI=1 # enables InChI functions; requires rdkit built with
>> inchi support
>> # USE_AVALON=0 # enables avalon fingerprint; requires rdkit built
>> with avalon support
>> USE_POPCOUNT=1 # enables use of the CPU's popcount instruction
>> # USE_THREADS=0 # links against boost.system; required with
>> non-ancient boost versions if inchi is enabled or the rdkit is built with
>> threadsafe SSS
>> # STATIC_LINK=1 # link against the static RDKit libraries
>> # --------------------
>>
>> (how on earth did I miss this first time around)
>>
>> I then:
>>
>> make clean
>> make
>> sudo make install
>>
>>
> Just to be clear I do these in $RDBASE/Code/PgSQL/rdkit
>
>
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