Hi Greg, I tried to install the cartridge today but I haven't been successful yet. After downloading and compiling the PostgreSQL 8.4.4 source I ran "make" in the contrib/rdkit directory, and this is the error I got:
gcc -O2 -Wall -Wpointer-arith -Wendif-labels -fno-strict-aliasing -fwrapv -fpic -Wno-deprecated -Wno-unused-function -I/usr/local/src/boost_1_43_0 -I/home/adrian/Software/RDKit/Code -DRDKITVER='"001900"' -I. -I../../src/include -D_GNU_SOURCE -c -o adapter.o adapter.cpp adapter.cpp: In function ‘void* makeMorganBFP(void*, int)’: adapter.cpp:732: error: ‘getFingerprintAsBitVect’ is not a member of ‘RDKit::MorganFingerprints’ adapter.cpp: In function ‘void* makeAtomPairBFP(void*)’: adapter.cpp:811: error: ‘getHashedAtomPairFingerprintAsBitVect’ is not a member of ‘RDKit::AtomPairs’ adapter.cpp: In function ‘void* makeTopologicalTorsionBFP(void*)’: adapter.cpp:823: error: ‘getHashedTopologicalTorsionFingerprintAsBitVect’ is not a member of ‘RDKit::AtomPairs’ /home/adrian/Software/RDKit/Code/RDGeneral/types.h: At global scope: /home/adrian/Software/RDKit/Code/RDGeneral/types.h:49: warning: ‘RDKit::MAX_DOUBLE’ defined but not used /home/adrian/Software/RDKit/Code/RDGeneral/types.h:50: warning: ‘RDKit::EPS_DOUBLE’ defined but not used /home/adrian/Software/RDKit/Code/RDGeneral/types.h:52: warning: ‘RDKit::MAX_INT’ defined but not used /home/adrian/Software/RDKit/Code/RDGeneral/types.h:53: warning: ‘RDKit::MAX_LONGINT’ defined but not used make: *** [adapter.o] Error 1 Is there a way to use the files in the postgresql-server-dev-8.4 package for building the cartridge? Adrian On Fri, Jul 2, 2010 at 10:42, Greg Landrum <greg.land...@gmail.com> wrote: > Hi Adrian, > > On Fri, Jul 2, 2010 at 11:24 AM, Adrian Schreyer <m...@adrianschreyer.eu> > wrote: >> That's great news indeed Greg! > > Thanks. > >> I want to migrate from MySQL to PostgreSQL once version 9.0 is >> released and the rdkit cartridge will be very useful for my future >> work. > > yeah, I'm looking forward to v9.0. I'm not sure how long it's going to > take to get support for that into the cartridge, but it will clearly > be a priority once v9.0 is out. > >> SMARTS support would be great as well. Do you intend on adding >> things like MACCS keys and SMIRKS for transformations/reactions in the >> future? > > MACCS keys would be pretty simple once the python code is ported to > C++. That shouldn't be too much work; it's certainly worth a feature > request (hint hint). > > SMIRKS is more difficult since the RDKit doesn't currently support > true SMIRKS at all (instead it supports the Reaction SMARTS, which is > something unique to the RDKit). I have SMIRKS support on the todo list > already, but it may be a while before that happens. > > The general thought of adding reaction support to the cartridge is one > we've talked about. It's do-able, but first we'd need to come up with > a good idea of what types of searches should be supported and what the > results should be. > > -greg > ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
