surge/CITATION.cff at main · StructureGenerator/surge · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
cff-version: 1.2.0
message: "If you use this software, please cite it using the metadata from this file."
type: software
title: "Surge: a fast open-source chemical graph generator"
version: 2.0.0
date-released: 2026-02-26
license: Apache-2.0
repository-code: "https://github.com/StructureGenerator/surge"
authors:
  - family-names: McKay
    given-names: Brendan D.
    orcid: "https://orcid.org/0000-0002-3553-0496"
    affiliation: "Australian National University"
  - family-names: Yirik
    given-names: Mehmet Aziz
    orcid: "https://orcid.org/0000-0001-7520-7215"
  - family-names: Steinbeck
    given-names: Christoph
    orcid: "https://orcid.org/0000-0001-6966-0814"
    affiliation: "Friedrich Schiller University Jena"
preferred-citation:
  type: article
  title: "Surge: a fast open-source chemical graph generator"
  authors:
    - family-names: McKay
      given-names: Brendan D.
      orcid: "https://orcid.org/0000-0002-3553-0496"
    - family-names: Yirik
      given-names: Mehmet Aziz
      orcid: "https://orcid.org/0000-0001-7520-7215"
    - family-names: Steinbeck
      given-names: Christoph
      orcid: "https://orcid.org/0000-0001-6966-0814"
  journal: "Journal of Cheminformatics"
  volume: 14
  issue: 1
  article-number: 24
  year: 2022
  month: 4
  doi: "10.1186/s13321-022-00604-9"
  issn: "1758-2946"