pippackagecondardkit

How to install a package rdkit from Conda with pip?

I am trying to install rdkit using pip3. But it doesn't work. 

sudo pip3 install rdkit
Error:  Could not find a version that satisfies the requirement rdkit (from versions: )
No matching distribution found for rdkit

There is only apparently one option with conda

conda install -c rdkit rdkit

How can I install it with pip? Thanks

Solution

  • As of a week or two ago, you can install rdkit using pip

    pip install rdkit-pypi
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"