WolframChemistry/MoleculeFingerprints

(1.0.0) current version: 1.0.6 »

Molecule fingerprints

Contributed By: Jason Biggs, Wolfram Research

Molecule fingerprints are a numeric representation of the features in a molecule. By encoding a molecule to a sequence of bits, fingerprints allow fast meaningful similarity comparisons. This paclet provides a interface to the molecular featurization functions used by FeatureExtract, allowing full customization.

Installation Instructions

To install this paclet in your Wolfram Language environment, evaluate this code:
PacletInstall["WolframChemistry/MoleculeFingerprints"]

Paclet Guide

Examples

Basic Examples (3)

Get the atom-pair fingerprint for a molecule:

In[1]:=

Out[1]=

Compute the fingerprint distance between two molecules:

In[2]:=

Out[2]=

Get a topological fingerprint for a molecule as a SparseArray:

In[3]:=

(* Evaluate this cell to get the example input *) CloudGet["https://www.wolframcloud.com/obj/809f88bb-f985-4675-a8d6-98b33275ca30"]

Out[3]=

Scope

In[4]:=

FeatureSpacePlot[
Import[PacletObject["WolframChemistry/MoleculeFingerprints"][
"AssetLocation", "SMILES strings for 300 antibiotic molecules"]],
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Out[4]=

Publisher

WolframChemistry

Compatibility

Wolfram Language Version 13.0

External Links

Version History

1.0.6 – 28 May 2023
1.0.5 – 12 October 2022
1.0.4 – 12 October 2022
1.0.3 – 12 October 2022
1.0.2 – 12 October 2022
1.0.1 – 06 October 2022
1.0.0 – 15 September 2022

License Information

Paclet Source

Definition Notebook »

See Also