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molify: Molecular Structure Interface

molify: Molecular Structure Interface - Published in JOSS (2025)

https://github.com/zincware/rdkit2ase

Science Score: 87.0%

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

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 1 DOI reference(s) in JOSS metadata
  • ○
    Academic links in README
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software
Last synced: 6 months ago · JSON representation

JOSS Publication

molify: Molecular Structure Interface
Published
December 12, 2025
DOI
Volume 10, Issue 116, Page 8829
Authors
Fabian Zills ORCID
Institute for Computational Physics, University of Stuttgart, 70569 Stuttgart, Germany
Editor
Lucy Whalley ORCID
Tags
cheminformatics MLIPs ASE RDKit PACKMOL NetworkX
View PDF Review Thread Software Archive

Issues and Pull Requests

Last synced: 8 months ago

All Time
  • Total issues: 21
  • Total pull requests: 36
  • Average time to close issues: 4 months
  • Average time to close pull requests: about 1 month
  • Total issue authors: 4
  • Total pull request authors: 4
  • Average comments per issue: 0.24
  • Average comments per pull request: 0.44
  • Merged pull requests: 22
  • Bot issues: 0
  • Bot pull requests: 11
Past Year
  • Issues: 13
  • Pull requests: 26
  • Average time to close issues: 4 days
  • Average time to close pull requests: 4 days
  • Issue authors: 3
  • Pull request authors: 4
  • Average comments per issue: 0.38
  • Average comments per pull request: 0.5
  • Merged pull requests: 15
  • Bot issues: 0
  • Bot pull requests: 6
View more stats
Top Authors
Issue Authors
  • PythonFZ (17)
  • RokasEl (2)
  • brendaferrari (1)
  • colinbousige (1)
Pull Request Authors
  • PythonFZ (24)
  • pre-commit-ci[bot] (9)
  • dependabot[bot] (2)
  • Copilot (1)
Top Labels
Issue Labels
Pull Request Labels
dependencies (2)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 6,664 last-month
  • Total dependent packages: 1
  • Total dependent repositories: 1
  • Total versions: 14
  • Total maintainers: 1
pypi.org: rdkit2ase

Interface between rdkit and ASE

  • Versions: 14
  • Dependent Packages: 1
  • Dependent Repositories: 1
  • Downloads: 6,664 Last month
Rankings
Dependent packages count: 10.0%
Dependent repos count: 21.7%
Average: 28.2%
Downloads: 52.9%
Maintainers (1)
zincware
Last synced: 7 months ago