RDKit Tutorial

Bioactivity Modelling IG

Please download all files and read the "Getting Started with RDKit.pdf" first before going onto the "RDKit_Tutorial.ipynb"

Adapted from the RDKit online documentation https://www.rdkit.org/docs/

Name		Name	Last commit message	Last commit date
Latest commit History 7 Commits
.ipynb_checkpoints		.ipynb_checkpoints
.DS_Store		.DS_Store
.gitattributes		.gitattributes
5ht3ligs.sdf		5ht3ligs.sdf
Getting Started with RDKit.pdf		Getting Started with RDKit.pdf
RDKit_Tutorial.ipynb		RDKit_Tutorial.ipynb
README.md		README.md
actives_5ht3.sdf		actives_5ht3.sdf
cdk2.sdf		cdk2.sdf
cdk2_mol1.o.png		cdk2_mol1.o.png
cdk2_molgrid.aligned.o.png		cdk2_molgrid.aligned.o.png
cdk2_molgrid.o.png		cdk2_molgrid.o.png
input.mol		input.mol
invalid.mol		invalid.mol
test.mol		test.mol
test.sdf		test.sdf

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