CITATION.cff

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cff-version: 1.2.0
title: AIMSim
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - family-names: Burns
    given-names: Jackson
    email: jburnsky@udel.edu
    affiliation: >-
      University of Delaware Department of Chemical and
      Biomolecular Engineering
    orcid: 'https://orcid.org/0000-0002-0657-9426'
  - family-names: Bhattacharjee
    given-names: Himaghna
    email: himaghna@udel.edu
    affiliation: >-
      University of Delaware Department of Chemical and
      Biomolecular Engineering
    orcid: 'https://orcid.org/0000-0002-6598-3939'
  - family-names: Vlachos
    given-names: Dionisios
    email: vlachos@udel.edu
    affiliation: >-
      University of Delaware Department of Chemical and
      Biomolecular Engineering
    orcid: 'https://orcid.org/0000-0002-6795-8403'
identifiers:
  - type: doi
    value: 10.1016/j.cpc.2022.108579
    description: Computer Physics Communications
  - type: url
    value: >-
      https://www.sciencedirect.com/science/article/pii/S0010465522002983
repository-code: 'https://github.com/VlachosGroup/AIMSim'
url: 'https://vlachosgroup.github.io/AIMSim/README.html'
repository: 'https://doi.org/10.17632/ydbmr9v3g3.1'
abstract: >-
  Calculating and visualizing structural similarity between
  chemical entities is challenging and has a wide variety of
  approaches based on niche applications. An accessible tool
  which unifies these cheminformatics operations is lacking.
  Solution method: Python package with a modular, flexible,
  and interactive approach to molecular fingerprinting,
  clustering, and more advanced cheminformatics operations.
  Includes a Graphic User Interface (GUI) for completely
  code-free utilization.
keywords:
  - >-
    Cheminformatics, Molecular fingerprints, Similarity,
    Data visualization, Open-source software
license: MIT