Mordred: a molecular descriptor calculator

Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequenci...

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Bibliographic Details
Published in:Journal of cheminformatics Vol. 10; no. 1; pp. 4 - 14
Main Authors: Moriwaki, Hirotomo, Tian, Yu-Shi, Kawashita, Norihito, Takagi, Tatsuya
Format: Journal Article
Language:English
Published: Cham Springer International Publishing 06.02.2018
BioMed Central Ltd
BMC
Subjects:
Calculation software
Cheminformatics
Chemistry
Chemistry and Materials Science
Computational Biology/Bioinformatics
Computer Applications in Chemistry
Documentation and Information in Chemistry
Molecular descriptor
Python
QSPR
Software
Software licensing
Suites (Software)
Theoretical and Computational Chemistry
QSPR
Cheminformatics
Molecular descriptor
Calculation software
Python
ISSN:1758-2946, 1758-2946
Online Access:Get full text
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Summary:Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure–property relationships.
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ISSN:1758-2946
1758-2946
DOI:10.1186/s13321-018-0258-y