FragmentFinder/CITATION.cff at main · 1JELC1/FragmentFinder · GitHub

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cff-version: 1.2.0
message: "If you use this software, please cite it as below."
type: software
authors:
- family-names: "López-Cervantes"
  given-names: "Juan Emanuel"
  orcid: "https://orcid.org/0009-0001-5428-6337"
  affiliation: "Universidad Autónoma del Estado de Hidalgo"
title: "FragmentFinder: A 3D Substructure Matching Tool for Computational Chemistry"
version: 1.0.0
date-released: 2026-01-18
doi: "10.5281/zenodo.18844140"
url: "https://github.com/1JELC1/FragmentFinder"
keywords:
  - cheminformatics
  - fragment-matching
  - substructure-search
  - graph-isomorphism
  - molecular-visualization
  - python
  - computational-chemistry
  - vedo
  - networkx
abstract: "FragmentFinder is a Python tool designed to identify and extract common molecular fragments across a dataset of molecules. It utilizes 3D visualization for interactive selection and graph isomorphism algorithms to find topological matches, enabling targeted local property analysis in computational chemistry workflows."
license: Apache-2.0
preferred-citation:
  type: software
  authors:
  - family-names: "López-Cervantes"
    given-names: "Juan Emanuel"
    orcid: "https://orcid.org/0009-0001-5428-6337"
  title: "FragmentFinder: A 3D Substructure Matching Tool for Computational Chemistry"
  version: 1.0.0
  doi: "10.5281/zenodo.18844140"
  year: 2026