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..
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images
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results
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2016_Q1 Preview Drawing Improvements.ipynb
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2016_Q1 Preview FilterCatalog.ipynb
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2016_Q1 Preview New Reaction Features.ipynb
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2018_Q3 New Fingerprint Bit Rendering Code.ipynb
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2023_03_New_Stuff.ipynb
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2023_09_1_New_Stuff_1.ipynb
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3D MCS.ipynb
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3D structure of a natural product.ipynb
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A buried data treasure.ipynb
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About Benchmarking Sets II.ipynb
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Adding Molecules to Matplotlib.ipynb
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Additive fingerprints 2 - alternate fingerprints.ipynb
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Additive fingerprints.ipynb
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Atom Pair Fingerprints - revisited.ipynb
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Atom Pair Fingerprints.ipynb
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Binary molecules and the cartridge.ipynb
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Bits Set By Fingerprint Type.ipynb
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Building A Similarity Comparison Set Revisited-2021.ipynb
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Building A Similarity Comparison Set Revisited.ipynb
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Building A Similarity Comparison Set.ipynb
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Building a Similarity Comparison Set Revisited-2023.ipynb
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Capturing error information.ipynb
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ChEMBL Molecule Count.ipynb
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ChEMBL Papers 2.ipynb
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ChEMBL Papers.ipynb
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ChEMBL hERG MMPA.ipynb
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ChEMBL32_OverlappingIC50s-refined.clean.ipynb
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ChEMBL32_OverlappingKis-refined.ipynb
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Chemical Reaction Notes I.ipynb
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Clustering conformers.ipynb
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Colliding Bits II LITPCBA.ipynb
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Colliding Bits II MoleculeACE.ipynb
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Colliding Bits II PCBA.ipynb
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Colliding Bits II Revisited.ipynb
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Colliding Bits II.ipynb
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Colliding Bits III - expanded.ipynb
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Colliding Bits III.ipynb
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Colliding Bits.ipynb
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Common Fragments 1.ipynb
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Comparing 3D Descriptors.ipynb
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Comparing Fingerprints 1.ipynb
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Comparing Fraggle.ipynb
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Comparing runtime environments.ipynb
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Constructing molecules more quickly.ipynb
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Cross Validation variability.ipynb
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Curating the PAINS filters.ipynb
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Custom atom pairs with the new fingerprinter.ipynb
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Custom fingerprint in PostgreSQL.ipynb
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Dealing with multiconformer SDF files.ipynb
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Descriptor tutorial.ipynb
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Diversity Picking Methods.ipynb
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Diversity Picking Optimizations.ipynb
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Drawing options explained.ipynb
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E7310_a_crazy_structure.ipynb
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ETKDG and distance constraints.ipynb
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Explaining Morgan Similarity.ipynb
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Explaining Stereo Groups.ipynb
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Exploring Blaze.ipynb
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Find Scaffolds.ipynb
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Finding Scaffolds Revisited again.ipynb
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Finding Scaffolds.ipynb
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Finding regioisomers.ipynb
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Fingerprint Thresholds Database Fraction.ipynb
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Fingerprint Thresholds Scaffolds.ipynb
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Fingerprint Thresholds.ipynb
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Fingerprint size and neighbor counts - revisited.ipynb
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Fingerprint size and neighbor counts.ipynb
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Fingerprint size and similarity.ipynb
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Generalized Substructure Search.ipynb
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Highlighting_changed_bonds_in_reactions.ipynb
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Image metadata.ipynb
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Interesting MCS use case.ipynb
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Intro to the molecule enumerator.ipynb
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Introducing rdDetermineBonds.ipynb
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Introducing the SubstructLibrary.ipynb
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IntroducingRascalMCES.ipynb
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Jupyter_widget.ipynb
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Looking at Morgan bit counts.ipynb
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Looking at random coordinate embedding.ipynb
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Looking at the Platinum dataset.ipynb
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MDS I.ipynb
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MaxMinPickerRevisited.ipynb
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Model similarity.ipynb
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Modifying optimizerForceTol.ipynb
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More on constrained embedding.ipynb
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New Briem_and_Lessel_dataset.ipynb
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New Drawing Code.ipynb
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New drawing options.ipynb
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Number of unique bits and dataset size.ipynb
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Plotting Rows and Columns of Molecules with MolsMatrixToGridImage.ipynb
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Providing transformations.ipynb
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Quick FingerprintGenerator tutorial.ipynb
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RGD and MolZip.ipynb
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RGD-highlighting.ipynb
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RGD_tutorial.ipynb
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RGroupEdgeCases.ipynb
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SAR Tables.ipynb
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Scaffold Network - Interactive Views and Exploring the Options.ipynb
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Scaffold splits and Murcko scaffolds.ipynb
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Searching with generic groups.ipynb
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Sharing conda environments.ipynb
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Similarity Maps with New Drawing Code.ipynb
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Simple isostere replacement.ipynb
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SimpleEnum.ipynb
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Simulating Counts.ipynb
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SingleMoleculeReactions.ipynb
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Sphere exclusion.ipynb
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SubstructLibrary_SearchOrder.ipynb
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Substructure Fingerprints and the Cartridge 2.ipynb
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Substructure Fingerprints and the Cartridge.ipynb
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Substructure Fingerprints.ipynb
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Substructure Optimizations.ipynb
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The RDKit and S3.ipynb
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Timing text methods for serializing molecules.ipynb
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Trying py3Dmol.ipynb
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Trying the Tautomer Canonicalization.ipynb
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Tuning substructure queries II.ipynb
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Tuning substructure queries.ipynb
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Understanding_ConfGen_Error_Types.ipynb
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Using ConstrainedEmbed.ipynb
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Using Feature Maps - revisited.ipynb
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Using Intake for Chemistry-Post.ipynb
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Using Intake for Chemistry.ipynb
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Using TCMalloc.ipynb
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Using intake for chemistry data part 2.ipynb
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UsingTheMultithreadedReaders.ipynb
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Using_SAScore_and_NPScore.ipynb
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Variability of PMI descriptor values.ipynb
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What is very similar.ipynb
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What_are_the_VSA_descriptors.ipynb
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Working with Conformers.ipynb
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Working with unbalanced data - evaluation.ipynb
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Working with unbalanced data part 1.ipynb
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Working with unbalanced data part 2 - sklearn.ipynb
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eHT in RDKit.ipynb
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ghost_multiclass.ipynb
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MaxMinPickerRevisited.md
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MaxMinStrategy.png
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Stereochemistry Optimization.rst
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cartridge_similarity.md
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