Molecular Similarity Engine
SMILES Query to Ranked Neighbors
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01 / ENCODING
02 / MATRIX SEARCH
03 / RANKING
SMILES
MAT-OP
SORT
QUERY SMILES
CC(=O)OC1=CC...
ECFP4 ENCODER
DB TARGET 01
ASPIRIN (
0.00
)
DB TARGET 02
CAFFEINE (
0.00
)
DB TARGET 03
IBUPROFEN (
0.00
)
RANK 1: ASPIRIN
SIMILARITY: 0.89
RANK 2: IBUPROFEN
SIMILARITY: 0.71
RANK 3: CAFFEINE
SIMILARITY: 0.42
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