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.

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📌 Installation

pip install hermessmiles

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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/df2.csv")
overlaps = find_overlaps(df1, df2)
viz = Visualizer(overlaps, "output/results.html")
viz.render()

By default, the output HTML is saved as overlap_structures_<timestamp>.html in your working directory.