aqorg
A Python 3 package to estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods.
Science Score: 52.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic publication links
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○Academic email domains
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✓Institutional organization owner
Organization worm-portal has institutional domain (worm-portal.asu.edu) -
○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (4.4%) to scientific vocabulary
Repository
A Python 3 package to estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods.
Basic Info
- Host: GitHub
- Owner: worm-portal
- License: mit
- Language: HTML
- Default Branch: master
- Homepage: https://worm-portal.asu.edu/
- Size: 1.64 MB
Statistics
- Stars: 1
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 3
Metadata Files
README.md
AqOrg
Estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods. This Jupyter notebook demo introduces the underlying concepts.
Installation
Install AqOrg with pip:
$ pip install AqOrg
Usage
See this Jupyter notebook demo for examples.
Owner
- Name: WORM: Water-Organic-Rock-Microbe Reaction Modeling
- Login: worm-portal
- Kind: organization
- Website: worm-portal.asu.edu
- Repositories: 3
- Profile: https://github.com/worm-portal
A free, open-source online workspace with ready-to-go thermodynamic modeling software
Citation (CITATION.cff)
# YAML 1.2
---
authors:
-
affiliation: "Arizona State University, School of Earth and Space Exploration"
family-names: Boyer
given-names: Grayson
orcid: "https://orcid.org/0000-0002-7670-9273"
-
affiliation: "Arizona State University, School of Molecular Sciences"
family-names: Robare
given-names: Jordyn
orcid: "https://orcid.org/0000-0001-9133-8485"
-
affiliation: "School of Molecular Sciences"
family-names: Howell
given-names: Charles
orcid: ""
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affiliation: "Arizona State University, School of Earth and Space Exploration"
family-names: Shock
given-names: Everett
orcid: "https://orcid.org/0000-0002-4283-0163"
cff-version: "0.4.1"
license: MIT
message: "If you use this software, please cite it using these metadata."
repository-code: "https://github.com/worm-portal/AqOrg"
title: "AqOrg : Python package for estimating thermodynamic properties of aqueous organic molecules"
version: "0.4.1"
date-released: 2025-06-24
...
GitHub Events
Total
- Release event: 2
- Delete event: 4
- Push event: 9
- Pull request event: 5
- Create event: 5
Last Year
- Release event: 2
- Delete event: 4
- Push event: 9
- Pull request event: 5
- Create event: 5
Dependencies
- chemparse *
- pandas *
- pubchempy *
- sigfig *