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AtomicChargeCalculator

Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges.

https://github.com/sb-ncbr/AtomicChargeCalculator

Science Score: 57.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 2 DOI reference(s) in README
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (5.2%) to scientific vocabulary

Keywords

partial-atomic-charges web-server
Last synced: 6 months ago · JSON representation ·

Repository

Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges.

Basic Info
  • Host: GitHub
  • Owner: sb-ncbr
  • License: mit
  • Language: Python
  • Default Branch: master
  • Homepage: https://acc2.ncbr.muni.cz
  • Size: 23.2 MB
Statistics
  • Stars: 14
  • Watchers: 1
  • Forks: 7
  • Open Issues: 0
  • Releases: 0
Topics
partial-atomic-charges web-server
Created about 7 years ago · Last pushed 7 months ago
Metadata Files
Readme License Citation

README.md

logo

Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges.

The computations are carried by the ChargeFW2. It features 20 empirical methods along with parameters from literature.

How to cite

If you found Atomic Charge Calculator II helpful, please cite:

Raček, T., Schindler, O., Toušek, D., Horský, V., Berka, K., Koča, J., & Svobodová, R. (2020). Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges. Nucleic Acids Research.

Owner

  • Name: Structural bioinformatics research group at National Centre for Biomolecular Research
  • Login: sb-ncbr
  • Kind: organization
  • Location: Czech Republic

Citation (CITATION.cff) 

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: >-
  Atomic Charge Calculator II: web-based tool for the
  calculation of partial atomic 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: Ondřej
    family-names: Schindler
    orcid: 'https://orcid.org/0000-0002-9047-0334'
  - given-names: Dominik
    family-names: Toušek
  - given-names: Vladimír
    family-names: Horský
    orcid: 'https://orcid.org/0000-0002-9252-5386'
  - given-names: Karel
    family-names: Berka
    orcid: 'https://orcid.org/0000-0001-9472-2589'
  - given-names: Jaroslav
    family-names: Koča
    orcid: 'https://orcid.org/0000-0002-2780-4901'
  - given-names: Radka
    family-names: Svobodová Vařeková
    orcid: 'https://orcid.org/0000-0002-3840-8760'
keywords:
  - partial atomic charges
  - molecular structures
  - non-QM charge calculation methods
  - electrostatics
  - chemoinformatics
license: MIT
preferred-citation:
  authors:
    - given-names: Tomáš
      family-names: Raček
      orcid: 'https://orcid.org/0000-0002-0296-2452'
    - given-names: Ondřej
      family-names: Schindler
      orcid: 'https://orcid.org/0000-0002-9047-0334'
    - given-names: Dominik
      family-names: Toušek
    - given-names: Vladimír
      family-names: Horský
      orcid: 'https://orcid.org/0000-0002-9252-5386'
    - given-names: Karel
      family-names: Berka
      orcid: 'https://orcid.org/0000-0001-9472-2589'
    - given-names: Jaroslav
      family-names: Koča
      orcid: 'https://orcid.org/0000-0002-2780-4901'
    - given-names: Radka
      family-names: Svobodová
      orcid: 'https://orcid.org/0000-0002-3840-8760'
  title: >-
    Atomic Charge Calculator II: web-based tool for the calculation of partial
    atomic charges
  type: article
  doi: 10.1093/nar/gkaa367
  journal: Nucleic Acids Research
  issue: W1
  volume: 48
  year: 2020
  month: 7

GitHub Events

Total
  • Push event: 2
Last Year
  • Push event: 2

Dependencies

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src/frontend/acc2/pnpm-lock.yaml npm
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