MORTAR: a rich client application for in silico molecule fragmentation

MORTAR: a rich client application for in silico molecule fragmentation

Abstract Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, applying it to relevant structural data, checking th...

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Bibliographic Details
Main Authors: Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny
Format: Article
Language:English
Published: BMC 2023-01-01
Series:Journal of Cheminformatics
Subjects:
Chemistry Development Kit
CDK
Molecule fragmentation
In silico fragmentation
Scaffolds
Functional groups
Online Access:https://doi.org/10.1186/s13321-022-00674-9

Internet

https://doi.org/10.1186/s13321-022-00674-9

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