[PRE REVIEW]: QM9PACK: A Python package for data-mining the QM9 dataset

[editorialbot]

Submitting author: @raghurama123 (Raghunathan Ramakrishnan)
Repository: https://github.com/raghurama123/qm9pack
Branch with paper.md (empty if default branch):
Version: 1.0.3
Editor: Pending
Reviewers: Pending
Managing EiC: Chris Vernon

Status

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Software report:

github.com/AlDanial/cloc v 1.98  T=0.70 s (39.9 files/s, 374330.2 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
CSV                              4              0              0         261666
Python                          16            102             71            203
TeX                              1              0              0            173
Markdown                         2             41              0            159
Text                             4              1              0             30
YAML                             1              1              1             23
-------------------------------------------------------------------------------
SUM:                            28            145             72         262254
-------------------------------------------------------------------------------

Commit count by author:

    26	Raghunathan Ramakrishnan
    23	Raghu
     8	raghuramakrishnan

[editorialbot]

Paper file info:

📄 Wordcount for paper.md is 885

✅ The paper includes a Statement of need section

[editorialbot]

Reference check summary (note 'MISSING' DOIs are suggestions that need verification):

✅ OK DOIs

- 10.1038/sdata.2014.22 is OK
- 10.1039/D0SC05591C is OK
- 10.1038/s41586-020-2649-2 is OK
- 10.1109/MCSE.2007.55 is OK
- 10.25080/Majora-92bf1922-00a is OK
- 10.1038/s41592-019-0686-2 is OK

🟡 SKIP DOIs

- No DOI given, and none found for title: Dataset: Quantum chemistry structures and properti...
- No DOI given, and none found for title: Curated QM9 dataset
- No DOI given, and none found for title: pandas-dev/pandas: Pandas 1.0. 5
- No DOI given, and none found for title: Revving up 13C NMR shielding predictions across ch...
- No DOI given, and none found for title: QM9NMR dataset: NMR Shielding Parameters for 13083...

❌ MISSING DOIs

- Entry without DOI or title found
- 10.1021/ci300415d may be a valid DOI for title: Enumeration of 166 billion organic small molecules...
- 10.1021/ci00057a005 may be a valid DOI for title: SMILES, a chemical language and information system...
- 10.1021/acs.jctc.5b00099 may be a valid DOI for title: Big data meets quantum chemistry approximations: t...
- 10.26434/chemrxiv-2024-jlwh5 may be a valid DOI for title: Graph neural network for 3-dimensional structures ...

❌ INVALID DOIs

- None

[editorialbot]

License info:

✅ License found: MIT License (Valid open source OSI approved license)

[editorialbot]

👉📄 Download article proof 📄 View article proof on GitHub 📄 👈

[editorialbot]

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[raghurama123]

Potential reviewers are enrucgrau and naik-aakash

[crvernon]

@editorialbot reject

👋 @raghurama123 - Thanks for your submission to JOSS. However, we must reject at this time due to the submission not meeting our requirements for substantial scholarly effort due to the small size of the codebase. We wish you the best in your endeavors.

[editorialbot]

Paper rejected.