greglandrum/rdkit-blog

rdkit-blog/posts/2021-07-24-setting-up-a-cxx-dev-env

Opened this issue a year ago · 2 comments

utterances-bot commented a year ago

RDKit blog - Using the RDKit in a C++ program

It’s actually pretty easy

https://greglandrum.github.io/rdkit-blog/posts/2021-07-24-setting-up-a-cxx-dev-env.html

raymondlanger commented a year ago

Where can I find the input file /scratch/RDKit_git/Code/Profiling/GraphMol/chembl23_very_active.txt?

greglandrum commented a year ago

That example file is in the repo for the RDKit blog: https://github.com/greglandrum/rdkit_blog/blob/master/data/chembl26_very_active.sdf.gz

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