Default rdkit from conda uses outdated version

[vfscalfani]

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

[hsiaoyi0504]

conda install -c rdkit rdkit=2020.03.2 works for me.

[UnixJunkie]

It would be nice if the latest released version is installed automatically.

[gfrogat]

I opened a similar issue in the main RDKit repo https://github.com/rdkit/rdkit/issues/3062

It seems the RDKit version also sometimes depends on the Python version that is used for the environment.

[bdelepine]

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_1
• conda create -c rdkit -n test python=3.6 rdkit ==> rdkit/linux-64::rdkit-2018.03.2.0-py36h6bb024c_1
• conda create -c rdkit -n test python=3.7 rdkit ==> rdkit/linux-64::rdkit-2020.03.3.0-py37hc20afe1_1
• conda 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.*']

[antoson]

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 🤔.

[vfscalfani]

@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

[pbjarterot]

for me it worked with :

conda install -c conda-forge rdkit=2021.09.1

[greglandrum]

I'm closing this because it looks like the question is answered. Please reopen if necessary.