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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
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You can install pip in the current conda environment with the command conda install pip , as discussed in Using pip in an environment. If there are instances of pip installed both inside and outside the current conda environment, the instance of pip installed inside the current conda environment is used.
RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python. BSD license - a business friendly license for open source.
The fundamental difference between pip and Conda packaging is what they put in packages. Pip packages are Python libraries like NumPy or matplotlib . Conda packages include Python libraries (NumPy or matplotlib ), C libraries ( libjpeg ), and executables (like C compilers, and even the Python interpreter itself).
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')))"
You cannot install rdkit with pip at the moment, either build from source or install using anaconda as recommended. Making rdkit installable with pip is tricky, see github issue
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