Closed vladkisin closed 5 years ago
This was a bit tricky as following the instructions on https://www.rdkit.org/docs/Install.html didn't work on a Kaggle kernel. However, I was able to install it using a single command on an Internet enabled kernel:
!conda install -y -c rdkit rdkit
This takes around one minute to complete. I confirmed the installation by running the following piece of code:
from rdkit import Chem
m = Chem.MolFromSmiles('Cc1ccccc1')
dir(m)
['AddConformer',
'ClearComputedProps',
'ClearProp',
'Debug',
...
]
Make sure to enable Internet on your kernel before running the installation command.
Thanks a lot! You've made a great thing!
It must be useful for many competitions for processing chemoinformatics data, but I've struggeled to install it to a kernel. https://www.rdkit.org
Would also be pleased to have an insight on how can it be installed to kaggle kernel manually.