conda-rdkit
conda-rdkit copied to clipboard
rdkit
Conda build recipe for the rdkit
It seems that the mechanism used to manage the package version in the rdkit and rdkit-postgresql* recipes is no longer supported. Once the build has completed, packaging fails with the...
Hi, If I checkout and either use master or develop, the Docker build ("docker build .") breaks (Docker runs on Fedora): **[...]** [100%] Built target rdMolDescriptors [100%] Linking CXX shared...
The conda build using the current version of Anaconda (4.3.1) fails in the conda build boost stage due to a mismatch in the Python version (the build recipe does not...
Are we constrained to stick with boost 1.56 or could we go ahead and update to the most recent version?
On fedora 25, with gcc 6.2.1, the rdkit conda recipe fails with the following error `In file included from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/config.hpp:61:0, from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/cstdint.hpp:36, from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/multiprecision/cpp_int.hpp:11, from /home/ric/miniconda3/conda-bld/rdkit_1480453840975/work/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:36: /home/ric/miniconda3/conda-bld/rdkit_1480453840975/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placeho/include/boost/multiprecision/cpp_int.hpp:181:4: error: right operand...
The `conda build rdkit` command fails with this error: ``` Exceeded max retries, giving upLock error: LOCKERROR: It looks like conda is already doing something. The lock [u'/Users/admin/anaconda2/pkgs/fontconfig-2.11.1-py27_3.tar.bz2.pid48308.conda_lock'] was found....
Lots of tests failed on CentOS7 when `conda build rdkit` ``` The following tests FAILED: 3 - pyAvalonTools (Failed) 9 - pyBV (Failed) 10 - pyDiscreteValueVect (Failed) 18 - pyAlignment...
I think the meta.yaml is incorrect ``` fn: https://ftp.postgresql.org/pub/source/v9.5.2/postgresql-9.5.2.tar.bz2 url: https://ftp.postgresql.org/pub/source/v9.5.2/postgresql-9.5.2.tar.bz2 ``` should probably be ``` fn: postgresql-9.5.2.tar.bz2 url: https://ftp.postgresql.org/pub/source/v9.5.2/postgresql-9.5.2.tar.bz2 ``` That got it to work for me at least.
Now that conda has postgresql 9.5 builds available for all platforms, I think we should consider switching the rdkit-postgresql recipe over to using those. This would simplify things, lessen the...
The following tests FAILED: 6 - testFPB (ILLEGAL) 10 - pyFPB (ILLEGAL) Digging through the entire build log I see no obvious errors. Any thoughts on how to proceed?
