Our new article published today in the Journal of Cheminformatics talks about an open software project that supports workflows of molecular fragmentation and substructure analysis known as MORTAR.
The MORTAR (MOlecule fRagmenTAtion fRamework) application performs and visualises the fragmentation of a set of molecules in various ways and provides basic analysis features. Fragmentation algorithms can be integrated and developed within MORTAR by using a specific wrapper class. In addition, fragmentation pipelines with any combination of the available fragmentation methods can be carried out. All cheminformatics functionalities in MORTAR, are implemented based on the Chemistry Development Kit (CDK).
Bänsch, F., Schaub, J., Sevindik, B. et al. MORTAR: a rich client application for in silico molecule fragmentation. J Cheminform 15, 1 (2023). https://doi.org/10.1186/s13321-022-00674-9