MoleculeFeatureDistance
MoleculeFeatureDistance[mol1,mol2]
gives a distance measure between mol1 and mol2.
Details
- MoleculeFeatureDistance is also known as molecule fingerprint distance.
- The following options can be given:
-
FeatureExtractor Automatic method to use to convert a Molecule object to a numeric feature vector DistanceFunction Automatic function to compute the distance between feature vectors - Possible values for FeatureExtractor include:
-
"AtomPairs" Boolean vector from pairs of atoms and the path lengths between them "MoleculeExtendedConnectivity" Boolean vector from circular atom neighborhoods "MoleculeTopologicalFeatures" Boolean vector from enumerated molecule subgraphs - The DistanceFunction is typically JaccardDissimilarity or DiceDissimilarity.
Examples
open all close allBasic Examples (1)
Scope (2)
Find the molecule distance between two "Chemical" entities:
Find the five entities in a list that are most similar to a target:
Neat Examples (1)
Download all chemical entities as molecules:
Create a NearestFunction to find the entities most similar to
Text
Wolfram Research (2025), MoleculeFeatureDistance, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeFeatureDistance.html.
CMS
Wolfram Language. 2025. "MoleculeFeatureDistance." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeFeatureDistance.html.
APA
Wolfram Language. (2025). MoleculeFeatureDistance. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeFeatureDistance.html