Comments (8)
for me it worked with :
conda install -c conda-forge rdkit=2021.09.1
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conda install -c rdkit rdkit=2020.03.2
works for me.
from conda-rdkit.
As @gfrogat showed in rdkit/rdkit#3062, it seems that the rdkit
channel is not up to date but that conda-forge
is. Consequently, conda create -c conda-forge -n my-rdkit-env rdkit
should give latest version.
And I confirm that rdkit version depends on python's version installed via rdkit
channel. On my tests, I had:
conda create -c rdkit -n test rdkit
==> rdkit/linux-64::rdkit-2018.03.2.0-py36h6bb024c_1conda create -c rdkit -n test python=3.6 rdkit
==> rdkit/linux-64::rdkit-2018.03.2.0-py36h6bb024c_1conda create -c rdkit -n test python=3.7 rdkit
==> rdkit/linux-64::rdkit-2020.03.3.0-py37hc20afe1_1conda create -c rdkit -n test python=3.8 rdkit
==> UnsatisfiableError- all my test with conda-forge used conda-forge/linux-64::rdkit-2020.03.6-*
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.*']
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@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/[email protected]/msg10517.html
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It would be nice if the latest released version is installed automatically.
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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.
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Installing from conda-forge channel gets the latest version (2020.09.5) conda install -c conda-forge rdkit
.
I was really surprised that conda create -c rdkit -n my-rdkit-env rdkit
from official docs doesn't install latest version 🤔.
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I'm closing this because it looks like the question is answered. Please reopen if necessary.
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