Cheminfo
D 54 completed
Other
unknown / python · tiny
12
Files
1,164
LOC
0
Frameworks
3
Languages
Pipeline State
completedRun ID
#394533Phase
doneProgress
1%Started
Finished
2026-04-13 01:31:02LLM tokens
0Pipeline Metadata
Stage
SkippedDecision
skip_scaffold_dupNovelty
17.68Framework unique
—Isolation
—Last stage change
2026-04-16 18:15:42Deduplication group #47299
Member of a group with 1 similar repo(s) — canonical #94036 view group →
Top concepts (2)
Project DescriptionWeb Backend
Repobility analyzer · published findings · https://repobility.com
AI Prompt
Build me a comprehensive chemical compound analyzer using Python and Streamlit. I need a dashboard where I can input a compound name or SMILES string, or upload a batch CSV/Excel file for analysis. The tool must generate physicochemical properties, visualize the 2D structure using RDKit, perform drug-likeness evaluations (like Lipinski's Rule of 5), and calculate MRM mass spectrometry data. It should also detect functional groups and integrate with PubChem for references. Finally, I need the ability to download the results, including properties and structure images, as CSV or PNG files.
python streamlit rdkit cheminformatics drug-discovery cheminfo web-app data-analysis
Generated by gemma4:latest
Catalog Information
A comprehensive chemical compound analyzer built with Streamlit and RDKit. Enter a compound name, SMILES string, or upload a batch file to instantly generate physicochemical properties, 2D structures, MRM mass spectrometry data, drug-likeness evaluations, and PubChem references.
Description
A comprehensive chemical compound analyzer built with Streamlit and RDKit. Enter a compound name, SMILES string, or upload a batch file to instantly generate physicochemical properties, 2D structures, MRM mass spectrometry data, drug-likeness evaluations, and PubChem references.
Novelty
3/10Tags
python streamlit rdkit cheminformatics drug-discovery cheminfo web-app data-analysis
Technologies
streamlit
Claude Models
claude-opus-4-6
Quality Score
D
54.5/100
Structure
49
Code Quality
56
Documentation
63
Testing
0
Practices
75
Security
100
Dependencies
60
Strengths
- Consistent naming conventions (snake_case)
- Good security practices \u2014 no major issues detected
- Properly licensed project
Weaknesses
- No tests found \u2014 high risk of regressions
- No CI/CD configuration \u2014 manual testing and deployment
Recommendations
- Add a test suite \u2014 start with critical path integration tests
- Set up CI/CD (GitHub Actions recommended) to automate testing and deployment
- Add a linter configuration to enforce code style consistency
Security & Health
4.6h
Tech Debt (D)
A
OWASP (100%)
PASS
Quality Gate
A
Risk (10)
Repobility · code-quality intelligence platform · https://repobility.com
MIT
License
0.0%
Duplication
Languages
Frameworks
None detected
Concepts (2)
| Category | Name | Description | Confidence | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Citation: Repobility (2026). State of AI-Generated Code. https://repobility.com/research/ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| auto_description | Project Description | A comprehensive chemical compound analyzer built with Streamlit and RDKit. Enter a compound name, SMILES string, or upload a batch file to instantly generate physicochemical properties, 2D structures, MRM mass spectrometry data, drug-likeness evaluations, and PubChem references. | 80% | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| auto_category | Web Backend | web-backend | 70% | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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