So, I am trying to add RDKit to my project in PyCharm. I have found that if you are using interpreter /usr/bin/python2.7
PyCharm will try to install stuff using the pip
. While, RDKit requires conda
. I have tried to change the interpreter to conda
, but RDKit
is either not on the list or it can't open the URL with the repo. Does anyone know how to fix that?
By the way, is it possible while keeping the interpreter /usr/bin/python2.7
to make it use anything else (not pip
), while installing stuff?
Linux, Windows, and macOS RDKit platform wheels are available at the rdkit PyPi repository for all major Python versions. You can install RDKit using pip. Build information and details can be found at the https://github.com/kuelumbus/rdkit-pypi GitHub page.
RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python. BSD license - a business friendly license for open source. Core data structures and algorithms in C++
I have finally found how to do that and it's not difficult at all:
or like this (you need a wrench):
In the project interpreter select: ~/anaconda/envs/my-rdkit-env/bin/python
Make sure you add or update the corresponding python paths to PATH, otherwise it wouldn't work.
TESTS:
print('HELLO WORLD!')
- workedTried rdkit code
from rdkit import Chem
m = Chem.MolFromSmiles('Cc1ccccc1')
print(m)
worked, the log: <rdkit.Chem.rdchem.Mol object at 0x101125080>
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