Closed vfscalfani closed 2 years ago
conda install -c rdkit rdkit=2020.03.2
works for me.
It would be nice if the latest released version is installed automatically.
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.
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
==> UnsatisfiableErrorMore 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) 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 🤔.
@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 :
conda install -c conda-forge rdkit=2021.09.1
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