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@greglandrum
greglandrum / ChiralFlag_and_StereoGroups.ipynb
Created January 31, 2024 14:41
ChiralFlag_and_StereoGroups
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@greglandrum
greglandrum / debugdraw.ipynb
Created May 4, 2023 13:56
debugDraw.ipynb
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These instructions have been tested on linux and the Mac, both using the system C++ compilers. Note that you need a compiler which supports C++17.

Part 0: checkout RDKit github repo

git clone https://github.com/rdkit/rdkit.git RDKit_git

this will create a directory called RDKit_git with the RDKit source.

Part 1: setup conda environment

@greglandrum
greglandrum / github6118.ipynb
Last active February 25, 2023 07:44
github6118.ipynb
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@greglandrum
greglandrum / Github5829 - intramolecular h bonds.ipynb
Created December 17, 2022 14:20
Github5829 - intramolecular h bonds.ipynb
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@greglandrum
greglandrum / Github5634.ipynb
Created October 26, 2022 03:07
Github5634.ipynb
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greglandrum / github5397.ipynb
Created September 7, 2022 04:51
github5397.ipynb
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@greglandrum
greglandrum / fingerprint screenout with words.ipynb
Created September 1, 2022 15:55
fingerprint_screenout_with_words.ipynb
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@greglandrum
greglandrum / Bond highlighting.ipynb
Created August 4, 2022 04:44
Bond highlighting.ipynb
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greglandrum / replicating RGD substructure search.ipynb
Created July 28, 2022 15:28
replicating RGD substructure search.ipynb
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