cdk-descriptor-calculation
A library for generating descriptor vectors for input molecules, based on CDK
Science Score: 44.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (0.9%) to scientific vocabulary
Last synced: 6 months ago
·
JSON representation
·
Repository
A library for generating descriptor vectors for input molecules, based on CDK
Basic Info
- Host: GitHub
- Owner: JonasSchaub
- License: mit
- Default Branch: main
- Size: 158 KB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 1
- Open Issues: 3
- Releases: 0
Created about 1 year ago
· Last pushed 8 months ago
Metadata Files
Readme
License
Citation
README.md
CDK-Descriptor-Calculation
Description
Owner
- Name: Jonas Schaub
- Login: JonasSchaub
- Kind: user
- Location: Jena, Germany
- Company: Friedrich-Schiller-University
- Website: https://cheminf.uni-jena.de/members/jonas-schaub/
- Repositories: 1
- Profile: https://github.com/JonasSchaub
Doctoral candidate of Steinbeck research group for cheminformatics and computational metabolomics. ORCID: 0000-0003-1554-6666
Citation (CITATION.cff)
cff-version: 1.2.0
title: CDK-Descriptor-Calculation
version: 0.0.0.1
message: "If you use this software, please cite it as below."
type: software
authors:
- family-names: "Schaub"
given-names: "Jonas"
orcid: "https://orcid.org/0000-0003-1554-6666"
- family-names: "Steinbeck"
given-names: "Christoph"
orcid: "https://orcid.org/0000-0001-6966-0814"
- family-names: "Zielesny"
given-names: "Achim"
orcid: "https://orcid.org/0000-0003-0722-4229"
date-released:
doi: ""
url: "https://github.com/JonasSchaub/CDK-Descriptor-Calculation"
license: MIT
GitHub Events
Total
- Issues event: 1
- Delete event: 2
- Issue comment event: 28
- Member event: 2
- Push event: 18
- Pull request review event: 7
- Pull request review comment event: 16
- Pull request event: 6
- Create event: 5
Last Year
- Issues event: 1
- Delete event: 2
- Issue comment event: 28
- Member event: 2
- Push event: 18
- Pull request review event: 7
- Pull request review comment event: 16
- Pull request event: 6
- Create event: 5
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 2
- Total pull requests: 4
- Average time to close issues: N/A
- Average time to close pull requests: 13 days
- Total issue authors: 1
- Total pull request authors: 1
- Average comments per issue: 0.0
- Average comments per pull request: 0.5
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 2
- Pull requests: 4
- Average time to close issues: N/A
- Average time to close pull requests: 13 days
- Issue authors: 1
- Pull request authors: 1
- Average comments per issue: 0.0
- Average comments per pull request: 0.5
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- JonasSchaub (2)
Pull Request Authors
- JonasSchaub (4)
Top Labels
Issue Labels
Pull Request Labels
enhancement (1)
Dependencies
.github/workflows/SonarCloud.yml
actions
- actions/cache v3 composite
- actions/checkout v3 composite
- actions/setup-java v3 composite
.github/workflows/gradle.yml
actions
- actions/checkout v3 composite
- actions/setup-java v3 composite
- gradle/gradle-build-action v2 composite
.github/workflows/publish-javadoc.yml
actions
- MathieuSoysal/Javadoc-publisher.yml v2.4.0 composite
.github/workflows/publish-to-maven-central.yml
actions
- actions/checkout v3 composite
- actions/setup-java v3 composite
- gradle/wrapper-validation-action ccb4328a959376b642e027874838f60f8e596de3 composite
build.gradle
maven
- org.junit.jupiter:junit-jupiter * testImplementation