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Updated: Feb 14, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Mordred: a molecular descriptor calculator.

Hirotomo Moriwaki1, Yu-Shi Tian2, Norihito Kawashita3

  • 1Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita City, Osaka, 565-0871, Japan. hirotomo.moriwaki@gmail.com.

Journal of Cheminformatics
|February 8, 2018
PubMed
Summary

Mordred is a new, free cheminformatics software that calculates over 1800 molecular descriptors. It is faster and more versatile than existing tools, offering a promising solution for quantitative structure-property relationship studies.

Keywords:
Calculation softwareCheminformaticsMolecular descriptorPythonQSPR

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Area of Science:

  • Cheminformatics
  • Computational Chemistry
  • Drug Discovery

Background:

  • Molecular descriptors are essential for representing molecular characteristics in cheminformatics.
  • Existing descriptor calculation software often suffers from bugs, infrequent updates, and licensing restrictions.

Purpose of the Study:

  • To introduce Mordred, a novel, freely available software for calculating molecular descriptors.
  • To address the limitations of current descriptor calculation tools.

Main Methods:

  • Developed Mordred, a descriptor-calculation software application.
  • Implemented calculation of over 1800 2D and 3D molecular descriptors.
  • Ensured cross-platform compatibility (Windows, Linux, macOS) and flexible usage (CLI, web app, Python package).

Main Results:

  • Mordred calculates over 1800 molecular descriptors.
  • It is freely available on GitHub with a permissive license.
  • Performance benchmarks indicate Mordred is at least twice as fast as PaDEL-Descriptor.
  • Capable of calculating descriptors for large molecules, surpassing other software limitations.

Conclusions:

  • Mordred offers a high-performance, convenient, and versatile solution for molecular descriptor calculation.
  • Its features make it a promising tool for cheminformatics research, including quantitative structure-property relationship (QSPR) studies.