CITATION.cff

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cff-version: 1.2.0
title: >-
  NEEMP: software for validation, accurate calculation and
  fast parameterization of EEM charges
message: >-
  Please cite this software using the metadata from
  'preferred-citation'.
type: software
authors:
  - given-names: Tomáš
    family-names: Raček
    orcid: 'https://orcid.org/0000-0002-0296-2452'
  - given-names: Jana
    family-names: Pazúriková
    orcid: 'https://orcid.org/0000-0001-6124-7080'
  - given-names: Radka
    family-names: Svobodová Vařeková
    orcid: 'https://orcid.org/0000-0002-3840-8760'
  - given-names: Stanislav
    family-names: Geidl
  - given-names: Aleš
    family-names: Křenek
    orcid: 'https://orcid.org/0000-0002-3395-3196'
  - given-names: Francesco Luca
    family-names: Falginella
  - given-names: Vladimír
    family-names: Horský
    orcid: 'https://orcid.org/0000-0002-9252-5386'
  - given-names: Václav
    family-names: Hejret
  - given-names: Jaroslav
    family-names: Koča
    orcid: 'https://orcid.org/0000-0002-2780-4901'
keywords:
  - partial atomic charges
  - EEM
  - EEM parameterization
  - wwPDB CCD database
  - Electronegativity Equalization Method
license: GPL-3.0
preferred-citation:
  authors:
    - given-names: Tomáš
      family-names: Raček
      orcid: 'https://orcid.org/0000-0002-0296-2452'
    - given-names: Jana
      family-names: Pazúriková
      orcid: 'https://orcid.org/0000-0001-6124-7080'
    - given-names: Radka
      family-names: Svobodová Vařeková
      orcid: 'https://orcid.org/0000-0002-3840-8760'
    - given-names: Stanislav
      family-names: Geidl
    - given-names: Aleš
      family-names: Křenek
      orcid: 'https://orcid.org/0000-0002-3395-3196'
    - given-names: Francesco Luca
      family-names: Falginella
    - given-names: Vladimír
      family-names: Horský
      orcid: 'https://orcid.org/0000-0002-9252-5386'
    - given-names: Václav
      family-names: Hejret
    - given-names: Jaroslav
      family-names: Koča
      orcid: 'https://orcid.org/0000-0002-2780-4901'
  title: >-
    NEEMP: software for validation, accurate calculation and fast
    parameterization of EEM charges
  type: article
  doi: 10.1186/s13321-016-0171-1
  journal: Journal of Cheminformatics
  issue: 1
  volume: 8
  year: 2016
  month: 10