semvec/pypi-packages huggingface dataset:
Pharmalyzer 0.1.1
Cheminformatics toolkit for property calculation, filtering, and QSAR modeling
License: MIT
Requires Python: >=3.8

# Pharmalyzer

**Pharmalyzer** is a Python package for data preprocessing, screening, and early-stage analysis of chemical datasets.
It provides a set of rule-based and RDKit-powered tools for screening, filtering, and assessing compounds' ADME properties.It enables fast and reliable computation of physicochemical and pharmacokinetic properties from SMILES strings, supporting cheminformatics and drug discovery workflows.

## Features

- **Physicochemical Properties**: MW, LogP, TPSA, H-bond donors/acceptors, etc.
- **ADME Prediction**: GI absorption, BBB permeability, logKp, excretion
- **Rule-Based Filtering**: Lipinski, Veber, Ghose, PAINS, Brenk filters
- **QSAR Modeling Tools**: Encoding, feature selection, scaling, outlier detection
- **Similarity & Integration**: Compound comparison, data merging
- **ChEMBL Integration**: Fetch data directly from the ChEMBL database




## Installation

```bash
pip install Pharmalyzer-0.1-py3-none-any.whl

---

## 🧪 Quickstart Example

```python
from Pharmalyzer import cleaner, Drug_rules, ADME

# Load a sample CSV file containing SMILES
import pandas as pd
df = pd.read_csv("Pharmalyzer/Pharmalyzer/sample_data.csv")

# Clean the data
df_clean = cleaner.clean_smiles(df, smiles_col="SMILES")

# Apply Lipinski rule filter
df_lipinski = Drug_rules.lipinski_filter(df_clean)

# Calculate ADME properties
df_adme = ADME.calculate_properties(df_lipinski)

print(df_adme.head())
```

---

## 🧰 Module Overview

| Module | Description |
|--------|-------------|
| `cleaner.py` | Standardizes, removes salts, and cleans SMILES strings |
| `Drug_rules.py` | Filters compounds using rules like Lipinski, Ghose, PAINS |
| `ADME.py` | Computes key ADME properties and predictions |
| `toxicity.py` | Predicts potential toxicity risks |
| `qsar.py` | Builds and evaluates QSAR models |
| `encoder.py`, `scaler.py` | Preprocessing tools for ML pipelines |
| `chembl_client.py` | Fetches compound data from ChEMBL |
| `feature_selection.py` | Feature reduction and selection techniques |
| `filtering.py`, `outliers.py` | Additional data cleaning tools |
| `integrate.py`, `similarity.py` | Merging datasets, Tanimoto similarity calculations |

---

## 🖼️ Before vs After Cleaning (Example Visualization)

> *(Replace with actual plot)*

```python
from Pharmalyzer import cleaner
import matplotlib.pyplot as plt

# Before cleaning
df = pd.read_csv("sample_data.csv")
print("Before:", len(df))

# After cleaning
df_clean = cleaner.clean_smiles(df)
print("After:", len(df_clean))
```

![cleaning_comparison.png](docs/images/cleaning_comparison.png)

---

## License

MIT License

## Author

Created by [Your Name]  
📧 s.hassani@alum.semnan.ac.ir & sorour.hasani@gmail.com