JOSS: https://github.com/AstraZeneca/kallisto
chemistry computational-chemistry machinelearning quantum-chemistry
Score: 13.79699418309066
Last synced: about 6 hours ago
JSON representation
Repository metadata:
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
- Host: GitHub
- URL: https://github.com/AstraZeneca/kallisto
- Owner: AstraZeneca
- License: apache-2.0
- Created: 2021-01-27T12:08:57.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2024-02-01T10:34:54.000Z (over 2 years ago)
- Last Synced: 2026-06-20T22:03:45.382Z (2 days ago)
- Topics: chemistry, computational-chemistry, machinelearning, quantum-chemistry
- Language: Python
- Homepage: https://ehjc.gitbook.io/kallisto/
- Size: 445 KB
- Stars: 74
- Watchers: 3
- Forks: 21
- Open Issues: 5
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md
Owner metadata:
- Name: AstraZeneca
- Login: AstraZeneca
- Email:
- Kind: organization
- Description: Data and AI: Unlocking new science insights
- Website: https://www.astrazeneca.com/
- Location: Global
- Twitter:
- Company:
- Icon url: https://avatars.githubusercontent.com/u/16338928?v=4
- Repositories: 33
- Last Synced at: 2023-03-03T19:42:51.767Z
- Profile URL: https://github.com/AstraZeneca
GitHub Events
Total
- Issues event: 2
- Pull request event: 1
- Watch event: 6
- Total: 9
Last Year
- Pull request event: 1
- Watch event: 4
- Total: 5
Committers metadata
Last synced: 2 days ago
Total Commits: 107
Total Committers: 6
Avg Commits per committer: 17.833
Development Distribution Score (DDS): 0.075
Commits in past year: 0
Committers in past year: 0
Avg Commits per committer in past year: 0.0
Development Distribution Score (DDS) in past year: 0.0
| Name | Commits | |
|---|---|---|
| Eike Caldeweyher | h****o@e****e | 99 |
| dependabot[bot] | 4****] | 4 |
| Stefano Borini | s****i@a****m | 1 |
| Rocco Meli | r****i@b****h | 1 |
| Nicholas Hadler | n****r@g****m | 1 |
| Lars Lynne Hansen | 5****4 | 1 |
Issue and Pull Request metadata
Last synced: 15 days ago
Total issues: 36
Total pull requests: 18
Average time to close issues: 4 days
Average time to close pull requests: 12 days
Total issue authors: 9
Total pull request authors: 7
Average comments per issue: 2.67
Average comments per pull request: 1.44
Merged pull request: 13
Bot issues: 1
Bot pull requests: 4
Past year issues: 2
Past year pull requests: 1
Past year average time to close issues: N/A
Past year average time to close pull requests: N/A
Past year issue authors: 2
Past year pull request authors: 1
Past year average comments per issue: 0.0
Past year average comments per pull request: 0.0
Past year merged pull request: 0
Past year bot issues: 0
Past year bot pull requests: 0
Top Issue Authors
- Sulstice (10)
- RMeli (10)
- f3rmion (6)
- awvwgk (4)
- Montana (2)
- kjelljorner (1)
- RobinEkberg (1)
- dkesada (1)
- dependabot[bot] (1)
Top Pull Request Authors
- f3rmion (8)
- dependabot[bot] (4)
- abnsy (2)
- stefanoborini (1)
- RMeli (1)
- nhadler (1)
- maabuu (1)
Top Issue Labels
- JOSS (14)
- enhancement (7)
- good first issue (5)
- FR (2)
- help wanted (1)
- bug (1)
- dependencies (1)
- wontfix (1)
Top Pull Request Labels
- dependencies (4)
- enhancement (1)
Package metadata
- Total packages: 15
-
Total downloads:
- pypi: 2,062 last-month
- Total dependent packages: 2 (may contain duplicates)
- Total dependent repositories: 5 (may contain duplicates)
- Total versions: 30
- Total maintainers: 2
pypi.org: kallisto
The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented.
- Homepage: https://github.com/AstraZeneca/kallisto
- Documentation: https://kallisto.readthedocs.io/
- Licenses: Apache 2.0
- Latest release: 1.0.10 (published almost 3 years ago)
- Last Synced: 2026-06-20T22:01:03.248Z (2 days ago)
- Versions: 9
- Dependent Packages: 2
- Dependent Repositories: 5
- Downloads: 2,062 Last month
-
Rankings:
- Dependent packages count: 2.138%
- Dependent repos count: 6.742%
- Average: 7.162%
- Forks count: 8.413%
- Stargazers count: 9.155%
- Downloads: 9.36%
- Maintainers (1)
alpine-v3.18: py3-kallisto-pyc
Precompiled Python bytecode for py3-kallisto
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.9-r1 (published about 3 years ago)
- Last Synced: 2026-03-28T01:28:23.490Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 11.066%
- Forks count: 21.755%
- Stargazers count: 22.508%
- Maintainers (1)
alpine-v3.18: py3-kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.9-r1 (published about 3 years ago)
- Last Synced: 2026-03-28T01:28:26.247Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 11.066%
- Forks count: 21.755%
- Stargazers count: 22.508%
- Maintainers (1)
alpine-edge: py3-kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:03:31.513Z (3 months ago)
- Versions: 5
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 14.641%
- Average: 15.311%
- Forks count: 22.726%
- Stargazers count: 23.877%
- Maintainers (1)
alpine-edge: py3-kallisto-pyc
Precompiled Python bytecode for py3-kallisto
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:03:14.236Z (3 months ago)
- Versions: 4
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 14.251%
- Average: 15.587%
- Forks count: 23.534%
- Stargazers count: 24.561%
- Maintainers (1)
alpine-v3.19: py3-kallisto-pyc
Precompiled Python bytecode for py3-kallisto
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r1 (published over 2 years ago)
- Last Synced: 2026-03-28T01:14:56.251Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.22: py3-kallisto-pyc
Precompiled Python bytecode for py3-kallisto
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:04:38.157Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.19: py3-kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r1 (published over 2 years ago)
- Last Synced: 2026-03-28T01:15:02.897Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.21: py3-kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:04:16.219Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.21: py3-kallisto-pyc
Precompiled Python bytecode for py3-kallisto
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:04:18.181Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.22: py3-kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:04:51.730Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.20: py3-kallisto-pyc
Precompiled Python bytecode for py3-kallisto
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:05:35.821Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.23: py3-kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-04-12T05:05:52.837Z (2 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.23: py3-kallisto-pyc
Precompiled Python bytecode for py3-kallisto
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-04-12T05:05:51.853Z (2 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
alpine-v3.20: py3-kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches
- Homepage: https://github.com/AstraZeneca/kallisto
- Licenses: Apache-2.0
- Latest release: 1.0.10-r2 (published about 2 years ago)
- Last Synced: 2026-03-28T02:05:46.319Z (3 months ago)
- Versions: 1
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Dependent repos count: 0.0%
- Dependent packages count: 0.0%
- Average: 100%
- Maintainers (1)
Dependencies
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- click ^7.1.2
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- python ^3.7
- scipy ^1.5.2
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