Using RDKit 2011.12.1
I have followed the instructions to build RDKit with support for InchI.
Since I am on a Linux system - I just ran bash download-inchi.sh
This doesn't quite work out of the box.
I have to change TEMPDIR=`mktemp -d -t rdkit-inchi` to TEMPDIR=`mktemp -d
-t rdkit-inchi-XXX`
Otherwise I get (on Ubuntu 10.10) an error:
mktemp: too few X's in template `rdkit-inchi-'
I go in the $RDBASE/build directory and do a cmake .. , make, make install
as usual (and deleting the current build set).
I have also tried to cmake/make in the External/ directory to no avail and
have tried changing the
option(RDK_BUILD_INCHI_SUPPORT "build the rdkit inchi wrapper" OFF )
line to
option(RDK_BUILD_INCHI_SUPPORT "build the rdkit inchi wrapper" ON )
in the $RDBASE/CMakeLists.txt and that didn't make a difference - the
output is always the same:
>>> from rdkit.Chem import AllChem
>>> AllChem.INCHI_AVAILABLE
False
Help anyone, I am running out of ideas...
-
Jean-Paul Ebejer
Early Stage Researcher
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