WolframChemistry/ MoleculeFingerprints

Compute and compare 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"]

To load the code after installation, evaluate this code:
Needs["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]:=

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307.0436840057373`], List[153.98200225830078`, 235.99870109558105`], List[195.`, 212.31669425964355`], List[195.`, 22.863691329956055`], List[30.928985595703125`, 117.59068870544434`], List[30.928985595703125`, 307.0436840057373`]], List[List[200.`, 410.42970085144043`], List[364.0710144042969`, 315.7036876678467`], List[241.01799774169922`, 244.65868949890137`], List[200.`, 220.97669792175293`], List[158.98200225830078`, 244.65868949890137`], List[35.928985595703125`, 315.7036876678467`], List[200.`, 410.42970085144043`]], List[List[376.5710144042969`, 320.03370475769043`], List[202.5`, 420.53370475769043`], List[200.95300006866455`, 421.42667961120605`], List[199.04699993133545`, 421.42667961120605`], List[197.5`, 420.53370475769043`], List[23.428985595703125`, 320.03370475769043`], List[21.882003784179688`, 319.1406993865967`], List[20.928985595703125`, 317.4896984100342`], List[20.928985595703125`, 315.7036876678467`], List[20.928985595703125`, 114.70369529724121`], 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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/ad45aa28-f7b2-4f1f-bff5-37dd2fa88573"]

Out[3]=

Scope

In[4]:=

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