Chemical Space Visualizer

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PCA OPTIMIZATION

Silhouette Explained Variance Cluster Comparison

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UMAP OPTIMIZATION

Silhouette Neighbors + Distance UMAP vs UMAP

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PARAMETERS

clusters components

Tests

select tests to run

Embeddings Dendrograms Projections Cluster Centers Cluster Consistency Scores Cluster Groupings

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PARAMETERS

clusters components min_dist n_neighbors metric init

Tests

select tests to run

Embeddings Dendrograms Projections Cluster Centers Cluster Consistency Scores Cluster Groupings

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Available Tests

Available Tests

Tutorials

Please Upload Smiles List

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Getting Started