solutions_calculator
Interactive solutions calculator built with Shiny and R that allows users to compute mass, volume, or molarity based on combinations of those variables. The app automatically retrieves the compound’s molecular weight from the PubChem database using the webchem package.
Science Score: 67.0%
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✓CITATION.cff file
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✓.zenodo.json file
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✓DOI references
Found 3 DOI reference(s) in README -
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Links to: zenodo.org -
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○Scientific vocabulary similarity
Low similarity (11.3%) to scientific vocabulary
Keywords
Repository
Interactive solutions calculator built with Shiny and R that allows users to compute mass, volume, or molarity based on combinations of those variables. The app automatically retrieves the compound’s molecular weight from the PubChem database using the webchem package.
Basic Info
- Host: GitHub
- Owner: JFormoso
- License: mit
- Language: R
- Default Branch: main
- Homepage: https://jformoso.shinyapps.io/solutions_calculator/
- Size: 42 KB
Statistics
- Stars: 5
- Watchers: 1
- Forks: 0
- Open Issues: 3
- Releases: 2
Topics
Metadata Files
README.md
🧪 Solutions Calculator
This Shiny app allows you to perform basic chemical calculations based on molarity, mass, volume, and molecular weight. It retrieves molecular weights from PubChem using the webchem package.
🚀 Features
Users can select from three calculation modes:
Mass
Calculates the amount of substance (in grams) from a given volume and concentration.Volume
Determines the required volume (in mL) to obtain a given mass at a specific concentration.Molarity
Computes molarity (mol/L) from mass and volume.
🧮 How It Works
- The user enters the name of a compound (e.g.,
glucose,caffeine). - The app uses the
webchempackage to search PubChem for its molecular weight. - The user inputs two of the following: mass, volume, or concentration.
- The app calculates the third value based on the selected mode.
💻 Tech Stack
- R and Shiny
webchemfor retrieving molecular weight from PubChemshinythemesfor stylingrenvfor project-specific package management and reproducibility
📦 How to use
To run the app locally, make sure you have R and the following packages installed:
install.packages(c("shiny", "webchem", "shinythemes"))
🧪 Example
Try entering: - Compound: glucose - Calculation mode: Mass from volume and concentration - Concentration: 1 mM - Volume: 1 mL
Output: - Mass = 0.18016 g (based on glucose molecular weight ≈ 180.16 g/mol)
📄 License
MIT License. Feel free to use, modify, or distribute this project.
✍️ Citation
Jesica Formoso, & karina formoso. (2025). JFormoso/solutions_calculator: v1.0.1 (v1.0.1). Zenodo. https://doi.org/10.5281/zenodo.15226728
🙋♀️ Acknowledgments
This app uses open data provided by PubChem via the webchem package, maintained by ropensci.
Szöcs E, Stirling T, Scott ER, Scharmüller A, Schäfer RB (2020). “webchem: An R Package to Retrieve Chemical Information from the Web.” Journal of Statistical Software, 93(13), 1–17. doi:10.18637/jss.v093.i13.
Owner
- Name: Jesica Formoso
- Login: JFormoso
- Kind: user
- Location: Buenos Aires, Argentina
- Company: National Scientific and Technical Research Council (CONICET)
- Twitter: JesiFormoso
- Repositories: 2
- Profile: https://github.com/JFormoso
Data scientist - Cognitive Psychology Researcher - RLadies Buenos Aires - Metadocencia - Proud cat mom.
Citation (CITATION.cff)
cff-version: 1.1.0
message: "If you use this application, please cite it as below."
title: "Solutions Calculator"
version: "1.0.1"
doi: 10.5281/zenodo.15226728
date-released: 2025-04-15
authors:
- family-names: Formoso
given-names: Jesica
orcid: https://orcid.org/0000-0003-3062-4036
affiliation: CIIPME-CONICET, Argentina
- family-names: Formoso
given-names: Karina
orcid: https://orcid.org/0000-0003-4890-8547
affiliation: Instituto de Investigaciones Biomédicas-CONICET, Argentina
repository-code: https://github.com/JFormoso/solutions_calculator
license: MIT
keywords:
- Shiny
- molecular weight
- solutions calculator
- webchem
abstract: "An interactive Shiny application to calculate mass based on concentration and volume using molecular weight retrieved from PubChem via the webchem R package."
GitHub Events
Total
- Create event: 2
- Release event: 2
- Issues event: 6
- Watch event: 5
- Issue comment event: 1
- Push event: 7
Last Year
- Create event: 2
- Release event: 2
- Issues event: 6
- Watch event: 5
- Issue comment event: 1
- Push event: 7
Committers
Last synced: 9 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Jesica Formoso | 3****o | 12 |
| kformoso | 7****o | 3 |
Issues and Pull Requests
Last synced: 9 months ago
All Time
- Total issues: 8
- Total pull requests: 1
- Average time to close issues: about 7 hours
- Average time to close pull requests: 1 minute
- Total issue authors: 3
- Total pull request authors: 1
- Average comments per issue: 0.13
- Average comments per pull request: 0.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 8
- Pull requests: 1
- Average time to close issues: about 7 hours
- Average time to close pull requests: 1 minute
- Issue authors: 3
- Pull request authors: 1
- Average comments per issue: 0.13
- Average comments per pull request: 0.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- mcnanton (3)
- JFormoso (2)
- kformoso (1)
Pull Request Authors
- kformoso (1)