# Installing rdkit

**URL:** <https://deeptalk.lambda.ai/t/installing-rdkit/2372>\
**Category:** Technical Help\
**Created:** [May 18, 2021, 8:34pm UTC](https://deeptalk.lambda.ai/t/installing-rdkit/2372 "2021-05-18T20:34:08Z")\
**Posts on this page:** 5\
**Page:** 1

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**Author:** ![ThetaPhiPsi](https://sea1.discourse-cdn.com/flex019/user_avatar/deeptalk.lambda.ai/thetaphipsi/32/585_2.png) [@ThetaPhiPsi](https://deeptalk.lambda.ai/u/ThetaPhiPsi)\
**Post date:** [May 18, 2021, 8:34pm UTC](https://deeptalk.lambda.ai/t/installing-rdkit/2372/1 "2021-05-18T20:34:08Z")

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Just for the record, I am working on a cloud GPU instance and want to install rdkit for molecular compuatations.

But this isn’t so easy as one can see here: [Installation — The RDKit 2023.09.2 documentation](https://www.rdkit.org/docs/Install.html)

I can’t install it via

> pip install rdkit

and there’s no conda available (which I could install afaik know), but even the Ubuntu packages are not available on my instance server:

> $ sudo apt-get install python-rdkit librdkit1 rdkit-data

Any ideas?

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**Author:** ![sdbrown](https://avatars.discourse-cdn.com/v4/letter/s/46a35a/32.png) [@sdbrown](https://deeptalk.lambda.ai/u/sdbrown)\
**Post date:** [June 16, 2021, 1:44am UTC](https://deeptalk.lambda.ai/t/installing-rdkit/2372/2 "2021-06-16T01:44:41Z")

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It’s not too hard to build RDKit from source pulled from github, and then add it to a venv. The RDKit [build instructions](https://www.rdkit.org/docs/Install.html#building-from-source) are pretty decent, and only requires specifying the “alternate” build/install locations e.g. `cmake -D PYTHON_LIBRARY=/usr/lib/python3.6/config/libpython3.6.a -D PYTHON_INCLUDE_DIR=/usr/include/python3.6/ -D PYTHON_EXECUTABLE=/usr/bin/python3 ..`

I had to go through a couple iterations, but in the end I had it working in an otherwise pip-controlled environment without headache.

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**Author:** ![ThetaPhiPsi](https://sea1.discourse-cdn.com/flex019/user_avatar/deeptalk.lambda.ai/thetaphipsi/32/585_2.png) [@ThetaPhiPsi](https://deeptalk.lambda.ai/u/ThetaPhiPsi)\
**Post date:** [June 16, 2021, 6:31am UTC](https://deeptalk.lambda.ai/t/installing-rdkit/2372/3 "2021-06-16T06:31:48Z")

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Thank you, I’ll try that next time.

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**Author:** ![gonzcolm](https://avatars.discourse-cdn.com/v4/letter/g/a9adbd/32.png) [@gonzcolm](https://deeptalk.lambda.ai/u/gonzcolm)\
**Post date:** [June 23, 2021, 10:59am UTC](https://deeptalk.lambda.ai/t/installing-rdkit/2372/4 "2021-06-23T10:59:55Z")

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Why don’t you just install conda/miniconda in your lambda workstation and then rdkit in a conda environment?

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**Author:** ![ThetaPhiPsi](https://sea1.discourse-cdn.com/flex019/user_avatar/deeptalk.lambda.ai/thetaphipsi/32/585_2.png) [@ThetaPhiPsi](https://deeptalk.lambda.ai/u/ThetaPhiPsi)\
**Post date:** [June 30, 2021, 1:58pm UTC](https://deeptalk.lambda.ai/t/installing-rdkit/2372/5 "2021-06-30T13:58:46Z")

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I needed a quick solution back then and outsourced all rdkit parts to my laptop. This was possible as there were only pre- and post processing steps using rdkit.

Thanks for the suggestion though.