CBCS
pace
CBCS Chemical Space Explorer
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manual
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datasets
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drop csv / tsv / excel
default libraries
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your libraries
feature space
descriptors
fingerprint
ECFP4
ECFP6
projection
PCA
UMAP
t-SNE
custom
2D
3D
x
y
z
PCA pre-reduce to 50D
· faster, euclidean
PCA pre-reduce to 50D
· faster, euclidean (GPU)
descriptors
all
none
lipinski filters
Ro5 defaults
reset
point size
6px
▶ compute projection
load a dataset and compute a projection
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⤢ reset view
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⬇ export
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computing…