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Default rdkit from conda uses outdated version #84
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It would be nice if the latest released version is installed automatically. |
I opened a similar issue in the main RDKit repo rdkit/rdkit#3062 It seems the RDKit version also sometimes depends on the Python version that is used for the environment. |
As @gfrogat showed in rdkit/rdkit#3062, it seems that the And I confirm that rdkit version depends on python's version installed via
More on the UnsatisfiableError: conda create -c rdkit -n test2 python=3.8 rdkit
Collecting package metadata (current_repodata.json): done
Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source.
Collecting package metadata (repodata.json): done
Solving environment: |
Found conflicts! Looking for incompatible packages.
This can take several minutes. Press CTRL-C to abort.
failed
UnsatisfiableError: The following specifications were found to be incompatible with each other:
Output in format: Requested package -> Available versions
Package python conflicts for:
rdkit -> numpy[version='>=1.12'] -> python[version='>=3.8,<3.9.0a0']
python=3.8
rdkit -> python[version='2.6.*|2.7.*|3.5.*|3.6.*|>=2.7,<2.8.0a0|>=3.6,<3.7.0a0|>=3.7,<3.8.0a0|>=3.5,<3.6.0a0|3.4.*'] |
Installing from conda-forge channel gets the latest version (2020.09.5) |
@antoson oh, actually, the docs were just updated today to use the conda-forge channel: https://www.rdkit.org/docs/Install.html. See also the latest email from Greg: https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg10517.html |
for me it worked with :
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I'm closing this because it looks like the question is answered. Please reopen if necessary. |
Hello,
Installing rdkit via conda on Ubuntu 18.04 as follows:
conda create -c rdkit -n my-rdkit-env rdkit
tries to install an older version for me: rdkit-2017.09.1
However, the following works fine for getting the latest:
conda create -c rdkit -n my-rdkit-env rdkit=2019.09.2
Thanks
Vin
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