arka-descriptors 0.1.0

The components of this module can be used for ARKA descriptors calculation (ARKA_1 and ARKA_2).

arka

The components of this module can be used for ARKA descriptors calculation (ARKA_1 and ARKA_2).
It is a crucial module for cheminformatics applications.

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🚀 Installation

pip install arka_descriptors

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📌 Usage

This module supports computation of ARKA descriptors:

• ARKA_1 and ARKA_2

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🧪 Getting Started

import pandas as pd
from arka import arka_descriptor

# Load data
tr = pd.read_excel('train.xlsx', index_col=0)
te = pd.read_excel('test.xlsx', index_col=0)

# Compute descriptors
training_arka, test_arka = arka_descriptor(tr, te).calculate_descriptors()

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📖 Citation

If you use this module, please cite:

Banerjee, A. and Roy, K., 2024.
ARKA: a framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data.
Environmental Science: Processes & Impacts. https://doi.org/10.1039/D4EM00173G

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📜 License

Apache License 2.0