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Software . 2022
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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pklemmer/Calculating Tanimoto similarity score for chemicals based on SMILES

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 18 Jun 2022Publisher:Zenodo
Authors: Pierre Klemmer;

doi: 10.5281/zenodo.6659538 , 10.5281/zenodo.6659539

pklemmer/Calculating Tanimoto similarity score for chemicals based on SMILES

Abstract

This repository contains an R script for to generate Tanimoto similarity scores based on SMILES for a number of pesticides. This way, the most chemically similar compound to a reference compound (rotenone here) can be determined. Script also generates tsv of Tanimoto scores and a plot showing Tanimoto coefficients across all chemicals which are contained in this repository.

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Keywords

R, Tanimoto, rotenone

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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