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RxnSim

Functions to Compute Chemical and Chemical Reaction Similarity

Methods to compute chemical similarity between two or more reactions and molecules. Allows masking of chemical substructures for weighted similarity computations. Uses packages 'rCDK' and 'fingerprint' for cheminformatics functionality. Methods for reaction similarity and sub-structure masking are as described in: Giri et al. (2015) <doi:10.1093/bioinformatics/btv416>.

Versions across snapshots

VersionRepositoryFileSize
1.0.4 rolling linux/jammy R-4.5 RxnSim_1.0.4.tar.gz 295.5 KiB
1.0.4 rolling linux/noble R-4.5 RxnSim_1.0.4.tar.gz 295.4 KiB
1.0.4 rolling source/ R- RxnSim_1.0.4.tar.gz 209.4 KiB
1.0.4 latest linux/jammy R-4.5 RxnSim_1.0.4.tar.gz 295.5 KiB
1.0.4 latest linux/noble R-4.5 RxnSim_1.0.4.tar.gz 295.4 KiB
1.0.4 latest source/ R- RxnSim_1.0.4.tar.gz 209.4 KiB
1.0.4 2026-04-26 source/ R- RxnSim_1.0.4.tar.gz 209.4 KiB
1.0.4 2026-04-23 source/ R- RxnSim_1.0.4.tar.gz 209.4 KiB
1.0.4 2026-04-09 windows/windows R-4.5 RxnSim_1.0.4.zip 299.7 KiB
1.0.4 2025-04-20 source/ R- RxnSim_1.0.4.tar.gz 209.4 KiB

Dependencies (latest)

Imports