https://github.com/drreetusharma/molview3d
3D visualization of molecular structures.
https://github.com/drreetusharma/molview3d
ai graph matplotlib-pyplot python seaborn
Last synced: 7 months ago
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3D visualization of molecular structures.
- Host: GitHub
- URL: https://github.com/drreetusharma/molview3d
- Owner: DrReetuSharma
- Created: 2025-04-10T16:51:47.000Z (7 months ago)
- Default Branch: main
- Last Pushed: 2025-04-10T17:14:39.000Z (7 months ago)
- Last Synced: 2025-04-10T18:50:37.071Z (7 months ago)
- Topics: ai, graph, matplotlib-pyplot, python, seaborn
- Language: HTML
- Homepage: https://aspire10x.com/
- Size: 406 KB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
Documentation - ChemGraphX
body {
font-family: Arial, sans-serif;
margin: 0;
padding: 0;
background-color: #f4f4f9;
}
.container {
max-width: 800px;
margin: 50px auto;
padding: 20px;
background-color: white;
border-radius: 10px;
box-shadow: 0px 0px 15px rgba(0, 0, 0, 0.1);
}
h1, h2, h3 {
text-align: center;
color: #333;
}
p {
font-size: 16px;
line-height: 1.5;
color: #555;
}
.btn-container {
text-align: center;
margin-top: 30px;
}
.btn {
background-color: #28a745;
color: white;
padding: 10px 20px;
text-decoration: none;
border-radius: 5px;
font-size: 16px;
transition: background-color 0.3s ease;
}
.btn:hover {
background-color: #218838;
}
ChemGraphX
Real-Time Molecular Property Analysis and Visualization
Welcome to ChemGraphX, a powerful tool for visualizing and analyzing molecular properties in real time. This platform allows users to upload molecular data (in SMILES format) and generate multiple plots based on selected properties such as molecular weight, LogP, hydrogen bond donors, and acceptors. You can view scatter plots, bar charts, and line graphs, and even download the results for further analysis.
How to Use ChemGraphX:
- On the home page, upload a CSV file containing molecular IDs (first column) and SMILES (second column) data. Ensure the file contains the columns
id and SMILES.
- Select the molecular properties you'd like to analyze. These will be used to generate plots (for example, MolecularWeight vs LogP).
- Click on the "Generate Plots" button to visualize the data in various formats (scatter, bar, and line charts).
- Once the plots are generated, you can download the plots and the results CSV file for further use.
Download Results:
Once the calculations are complete, you can download the CSV file that contains the calculated molecular properties and the generated plots. The results will include the id, SMILES, and the values of the properties you selected.
Key Features:
- Real-time molecular property calculations.
- Multiple plot formats including scatter plots, bar charts, and line graphs.
- Easy export of results as CSV and images.
- Intuitive interface for selecting properties and visualizing data.