SMILES comparison tool with overlap visualization
Project description
# Hermessmiles
A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of matching structures.
## Installation
```bash
pip install .
Usage
from hermessmiles.processor import SMILESProcessor, find_overlaps
from hermessmiles.visualizer import Visualizer
proc = SMILESProcessor()
df1 = proc.process("assets/df1.csv")
df2 = proc.process("assets/df1.csv")
viz = Visualizer(overlaps, "output/results.html")
viz.render()
By default, the output HTML is saved as overlap_structures_<timestamp>.html in your working directory.
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