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RxnSim  

Functions to Compute Chemical and Chemical Reaction Similarity
View on CRAN: Click here


Download and install RxnSim package within the R console
Install from CRAN:
install.packages("RxnSim")

Install from Github:
library("remotes")
install_github("cran/RxnSim")

Install by package version:
library("remotes")
install_version("RxnSim", "1.0.4")



Attach the package and use:
library("RxnSim")
Maintained by
Varun Giri
[Scholar Profile | Author Map]
All associated links for this package
First Published: 2015-04-08
Latest Update: 2023-07-19
Description:
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) .
How to cite:
Varun Giri (2015). RxnSim: Functions to Compute Chemical and Chemical Reaction Similarity. R package version 1.0.4, https://cran.r-project.org/web/packages/RxnSim. Accessed 06 Nov. 2024.
Previous versions and publish date:
1.0.1 (2015-04-08 12:07), 1.0.2 (2017-06-20 17:57), 1.0.3 (2017-07-25 23:03), 1.0 (2015-03-12 09:37)
Other packages that cited RxnSim R package
View RxnSim citation profile
Other R packages that RxnSim depends, imports, suggests or enhances
Complete documentation for RxnSim
Functions, R codes and Examples using the RxnSim R package
Some associated functions: RxnSim-package . ms.compute . rs.clearCache . rs.compute . rs.makeDB . rs.mask . 
Some associated R codes: RxnSim.R . RxnSimHelper.R . RxnSimMask.R .  Full RxnSim package functions and examples
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