Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales

被引:1
|
作者
Pernaa, Johannes [1 ,2 ]
Takala, Aleksi [1 ]
Ciftci, Veysel [3 ]
Hernandez-Ramos, Jose [4 ]
Caceres-Jensen, Lizethly [4 ]
Rodriguez-Becerra, Jorge [5 ]
机构
[1] Univ Helsinki, Fac Sci, Dept Chem, Unit Chem Teacher Educ, AI Virtasen Aukio 1, Helsinki 00560, Finland
[2] Univ Ljubljana, Fac Educ, Ljubljana 1000, Slovenia
[3] Omnia, Lakelankatu 1, Espoo 02770, Finland
[4] Univ Metropolitana Ciencias Educ, Fac Basic Sci, Dept Chem, Phys & Analyt Chem Lab PachemLab, Santiago 7760197, Chile
[5] Univ Tecnol Metropolitana, Escuela Postgrad, Santiago 8940000, Chile
来源
APPLIED SCIENCES-BASEL | 2023年 / 13卷 / 17期
关键词
open source; cheminformatics; software development; qualitative research; content analysis; CHEMISTRY; CHEMOINFORMATICS; LIBRARY; PACKAGE;
D O I
10.3390/app13179516
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
This qualitative research explored the rationales of open-source development in cheminformatics. The objective was to promote open science by mapping out and categorizing the reasons why open-source development is being carried out. This topic is important because cheminformatics has an industrial background and open-source is the key solution in promoting the growth of cheminformatics as an independent academic field. The data consisted of 87 research articles that were analyzed using qualitative content analysis. The analysis produced six rationale categories: (1) Develop New Software, (2) Update Current Features, Tools, or Processes, (3) Improve Usability, (4) Support Open-source Development and Open Science, (5) Fulfill Chemical Information Needs, and (6) Support Chemistry Learning and Teaching. This classification can be used in designing rationales for future software development projects, which is one of the largest research areas in cheminformatics. In particular, there is a need to develop cheminformatics education for which software development can serve as an interesting multidisciplinary framework.
引用
收藏
页数:21
相关论文
共 50 条
  • [21] Sharing experiments using open-source software
    Nelson, Adam
    Menzies, Tim
    Gay, Gregory
    SOFTWARE-PRACTICE & EXPERIENCE, 2011, 41 (03) : 283 - 305
  • [22] pMAT: An open-source software suite for the analysis of fiber photometry data
    Bruno, Carissa A.
    O'Brien, Chris
    Bryant, Svetlana
    Mejaes, Jennifer, I
    Estrin, David J.
    Pizzano, Carina
    Barker, David J.
    PHARMACOLOGY BIOCHEMISTRY AND BEHAVIOR, 2021, 201
  • [23] An Automated Aerodynamic Analysis System in Missile Based on Open-Source Software
    You, Kang Kuk
    Ha, Jung Hyun
    Lee, Sang Chul
    INTERNATIONAL JOURNAL OF AERONAUTICAL AND SPACE SCIENCES, 2023, 24 (03) : 592 - 605
  • [24] Open-source software projects in music education: Stakeholders, structure and the development cycle
    Myllykoski, Mikko
    JOURNAL OF MUSIC TECHNOLOGY & EDUCATION, 2012, 5 (02) : 159 - 170
  • [25] An Open-Source Software Library for Explainable Support Vector Machine Classification
    Loor, Marcelo
    Tapia-Rosero, Ana
    De Tre, Guy
    2022 IEEE INTERNATIONAL CONFERENCE ON FUZZY SYSTEMS (FUZZ-IEEE), 2022,
  • [26] The MetaProteomeAnalyzer: A Powerful Open-Source Software Suite for Metaproteomics Data Analysis and Interpretation
    Muth, Thilo
    Behne, Alexander
    Heyer, Robert
    Kohrs, Fabian
    Benndorf, Dirk
    Hoffmann, Marcus
    Lehteva, Miro
    Reichl, Udo
    Martens, Lennart
    Rapp, Erdmann
    JOURNAL OF PROTEOME RESEARCH, 2015, 14 (03) : 1557 - 1565
  • [27] GSM Downlink Protocol Analysis and Decoding using Open-Source Hardware and Software
    Burki, Jehanzeb
    Malik, Fahad
    Mushtaq, Mudassar
    2013 2ND NATIONAL CONFERENCE ON INFORMATION ASSURANCE (NCIA), 2013, : 39 - 46
  • [28] Open-source molecular modeling software in chemical engineering
    Cummings, Peter T.
    Gilmer, Justin B.
    CURRENT OPINION IN CHEMICAL ENGINEERING, 2019, 23 : 99 - 105
  • [29] Open-source and FPGAs: Hardware, Software, Both or None?
    How, Dana
    Ansell, Tim
    Betz, Vaughn
    Lavin, Chris
    Speers, Ted
    Gaillardon, Pierre-Emmanuel
    PROCEEDINGS OF THE 2023 ACM/SIGDA INTERNATIONAL SYMPOSIUM ON FIELD PROGRAMMABLE GATE ARRAYS, FPGA 2023, 2023, : 149 - 149
  • [30] Digital Sovereignty and Open-Source Software - A Discussion Paper
    Bechara, John
    Lechner, Ulrike
    INNOVATIONS FOR COMMUNITY SERVICES, I4CS 2024, 2024, 2109 : 397 - 407