Re: [Rdkit-discuss] RHEL6 compilation - Python issues?

Hi Jörg, if you install the "classical" way, you could also put an "rdkit.conf" into "/etc/ld.so.conf.d/" containing the following: /your/path/to/RDKit/lib and run "sudo ldconfig" after "make install" and before "ctest" to update the library paths. Also, in the past I had problems with the

Re: [Rdkit-discuss] RHEL6 compilation - Python issues?

Hi Joerg, in order to run the tests and use the local rdkit installation, I think you'll also need to set the LD_LIBRARY_PATH environment variable to include $RDBASE/lib and the PYTHONPATH environment variable to include $RDBASE: export LD_LIBRARY_PATH=$RDBASE/lib:$LD_LIBRARY_PATH export PYTHONPA

[Rdkit-discuss] RHEL6 compilation - Python issues?

Hi all, I am trying to get RDKit to work from a source install on RHEL6. I already disabled Java (due to errors), but would like to get Python to work, though neither a Python import, nor ctest seem to work. So, Python-RDKit was not correctly installed. Here the toolchain I use, any idea why this i

[Rdkit-discuss] list of fingerprint that can be added to RDKit

Dear all, Why not to include those FP in the future: LingoFingerprinter, PubchemFingerprinter, Signat

[Rdkit-discuss] Comparing RDKit vs CDK descriptors list

Hi everyone, I've tried to match RDKit & CDK descriptors lists. But I'm not sure if it's 100% correct. There are several ones that would be nice to clone into RDKit (APol,BPol,MomentOfInertia,GravitationalIndex,EccentricConnectivityIndex,PetitjeanNumber,PetitjeanShapeIndex) ? Best regards, T

Re: [Rdkit-discuss] rdkitjs test cases update + issues related to MMFFOptimizeMoleculeConfs

Dear Guillaume, would it be a lot of work to try to build against the current head? I have recently modified MMFFOptimizeMoleculeConfs() in the C++ layer to make it more efficient when running multithreaded: https://github.com/rdkit/rdkit/pull/534 So it would be interesting to know if the pr

[Rdkit-discuss] rdkitjs test cases update + issues related to MMFFOptimizeMoleculeConfs

Dear All, Here's my log report on RDKitjs ... that finally works: For all I used the 2015_03_1 code not the head. https://github.com/cheminfo/RDKitjs > rdkit@0.0.9 test /Users/mbp/Github/RDKitjs > npm run build-test && mocha test/unit --require should --reporter > mocha-better-spec-repor