padelpy2 0.1.0

A Python wrapper for PaDEL-Descriptor

padelpy2

padelpy2 is a Python wrapper for the PaDEL-Descriptor software, enabling fast and flexible calculation of molecular descriptors and fingerprints directly from Python.

📚 Documentation: For full API usage details, see the padelpy2 documentation.

Features

• Compute 1D, 2D, and 3D molecular descriptors and fingerprints using PaDEL-Descriptor
• Simple, object-oriented API for descriptor/fingerprint selection and calculation
• Native support for RDKit molecules
• Highly configurable (multithreading, 3D conversion, custom descriptor sets, etc.)
• Returns results as pandas DataFrames for easy downstream analysis

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Installation

From PyPI

pip install padelpy2

With RDKit (PyPI version)

If you do not already have RDKit installed, you can install the PyPI build (version 2022.9.5) with:

pip install padelpy2[rdkit]

Note: The PyPI build of RDKit (rdkit-pypi==2022.9.5) is limited and may not support all features or platforms. For best compatibility and performance, it is strongly recommended to install RDKit via conda or your preferred package manager.

From Source

git clone https://github.com/cognitive-chemistry-labs/padelpy2
cd padelpy2
pip install .

Requirements:

• Python 3.9–3.13
  ^{*If installing RDKit from pip, only Python 3.9–3.11 are supported. For Python 3.12+ use conda or another supported method.}
• RDKit (install via conda or pip; see note above)
• pandas
• Java Runtime Environment (JRE) 6 or higher must be installed and available on your system PATH. PaDEL-Descriptor is a Java application and will not run without Java. You can download Java from Oracle.

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Quick Start

from rdkit import Chem
from padelpy2 import Calculator, descriptors

# Example molecules (SMILES)
smiles = [
	"CN=C=O",
	"CC(=O)NCCC1=CNc2c1cc(OC)cc2",
	"OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N",
]
mols = [Chem.AddHs(Chem.MolFromSmiles(smi)) for smi in smiles]

# Calculate all available descriptors
calc = Calculator(descriptors)
results = calc(mols)
print(results)

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Usage Examples

Calculate 2D Descriptors Only

from padelpy2 import Calculator, descriptors_2d
calc = Calculator(descriptors_2d)
results = calc(mols)

Calculate 3D Descriptors Only

from padelpy2 import Calculator, descriptors_3d
calc = Calculator(descriptors_3d)
results = calc(mols)

Calculate Fingerprints

from padelpy2 import Calculator, fingerprints
calc = Calculator(fingerprints)
results = calc(mols)

Calculate Specific Descriptors

from padelpy2.descriptors import MolecularWeight, XLogP
calc = Calculator([MolecularWeight, XLogP])
results = calc(mols)

Calculate a Specific Fingerprint

from padelpy2.fingerprints import MACCSFingerprinter
calc = Calculator([MACCSFingerprinter])
results = calc(mols)

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API Overview

Calculator

The main interface for descriptor/fingerprint calculation.

Calculator(descriptors: Iterable[Descriptor or Fingerprint], config: PaDELConfig = None)

• descriptors: List of descriptor/fingerprint objects (see below)
• config: Optional configuration (threads, 3D conversion, etc.)

Call

results = calc(mols)

• mols: List of RDKit Mol objects
• Returns: pandas DataFrame

Descriptor and Fingerprint Sets

• descriptors: All available descriptors (1D, 2D, 3D)
• descriptors_2d: Only 2D descriptors
• descriptors_3d: Only 3D descriptors
• fingerprints: All available fingerprints

Custom Configuration

from padelpy2 import PaDELConfig
config = PaDELConfig(threads=4, convert3d=True)
calc = Calculator(descriptors, config=config)

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Low-Level Wrapper Usage

For advanced use cases, you can call the low-level PaDEL-Descriptor wrapper directly. This allows you to execute the underlying Java tool with custom arguments and file-based workflows.

Example: Using the padeldescriptor Function

from padelpy2.wrapper import padeldescriptor

# Calculate 2D descriptors for a directory of structure files (e.g., SDF or MOL)
output_csv = padeldescriptor(
	d_2d=True,
	mol_dir="/path/to/structures/",  # directory or file with molecules
	d_file="/path/to/output.csv",    # output CSV file
	threads=4,                       # number of threads
	headless=True                    # run in headless mode (no GUI)
)
print(f"Results written to: {output_csv}")

Key Parameters

• mol_dir: Path to a directory or file containing molecular structures (SDF, MOL, etc.)
• d_file: Output file for descriptors (CSV)
• d_2d, d_3d, fingerprints: Enable calculation of 2D, 3D descriptors, or fingerprints
• threads: Number of threads to use
• config, descriptortypes: Optional config or descriptor type files
• convert3d, removesalt, retainorder, etc.: Advanced options (see docstring in padelpy2/wrapper.py)
• use_tempfile: If True and d_file is not set, a temporary file is used for output

Returns the path to the output file, or raises an error if the calculation fails.

See the function docstring in padelpy2/wrapper.py for a full list of options and details.

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Links

• PaDEL-Descriptor Homepage
• Project Repository

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For more examples, see the examples/ directory.