r-fmcsr
Mismatch tolerant maximum common substructure searching
The fmcsR package introduces an efficient maximum common substructure (MCS) algorithms combined with a novel matching strategy that allows for atom and/or bond mismatches in the substructures shared among two small molecules. The resulting flexible MCSs (FMCSs) are often larger than strict MCSs, resulting in the identification of more common features in their source structures, as well as a higher sensitivity in finding compounds with weak structural similarities. The fmcsR package provides several utilities to use the FMCS algorithm for pairwise compound comparisons, structure similarity searching and clustering.
- Versions: 1.50.0
- Website: https://github.com/girke-lab/fmcsR
- Licenses: Artistic License 2.0
- Package source: gnu/packages/bioconductor.scm
- Builds: See build status
- Issues: See known issues
Installation
Install the latest version of r-fmcsr as follows:
guix install r-fmcsr
Or install a particular version:
guix install r-fmcsr@1.50.0
You can also install packages in augmented, pure or containerized environments for development or simply to try them out without polluting your user profile. See the guix shell documentation for more information.
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