Variability of x-fold cross validation results
machine learning
exploration
Should multiple splits be run?
Binary molecules and the cartridge
cartridge
tutorial
exploration
With a diversion into using PostgreSQL like a document store
Colliding bits III, expanded
reference
fingerprints
Looking at numbers of collisions and their impact on similarity
Colliding bits II, revisited
reference
fingerprints
The impact of bit collisions on machine-learning performance
Timing methods for serializing molecules
reference
optimization
Quickly saving/restoring molecules from text formats
Dealing with multiconformer SD files
3d
conformers
tutorial
If only we could reliably use better file formats
Optimizing conformer generation parameters
3d
conformers
optimization
Improving the speed of the RDKit’s conformer generator
A Ternary GHOST
exploratory
machinelearning
Extending the threshold-shifting algorithm to three-class problems
R-Group Decomposition and Highlighting
tutorial
prototypes
drawing
rgd
Making pretty pictures for SAR analysis
Looking at the number of bits set by different fingerprints
fingerprints
reference
How many features do we find?
Simulating count fingerprints
fingerprints
technical
reference
An approximation to make working with count vectors more efficient
Fingerprint similarity thresholds for database searches
similarity
reference
FOMO and similarity search
Thresholds for “random” in fingerprints the RDKit supports
fingerprints
similarity
reference
When is it just noise?
Looking at random-coordinate embedding
conformers
exploration
3d
An alternative starting point for conformer generation
Sphere exclusion clustering with the RDKit
similarity
tutorial
Very fast clustering for larger datasets
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