RMol: A Toolset for Transforming SD/Molfile Structure Information into R Objects. Results: We design an R object which allows a lossless information mapping of structural information from Molfiles into R objects. This provides the basis to use the RMol object as an anchor for connecting Molfile data collections with R libraries for analyzing graphs. Associated with the RMol objects, a set of R functions completes the toolset to organize, describe and manipulate the converted data sets. Further, we bypass R-typical limits for manipulating large data sets by storing R objects in bz-compressed serialized files instead of employing RData files. Conclusions: By design, RMol is a R toolset without dependencies to other libraries or programming languages. It is useful to integrate into pipelines for serialized batch analysis by using network data and, therefore, helps to process sdf-data sets in R efficiently. It is freely available under the BSD licence. The script source can be downloaded from http://sourceforge.net/p/rmol-toolset.
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References in zbMATH (referenced in 2 articles )
Showing results 1 to 2 of 2.
- Eduard Szöcs, Tamás Stirling, Eric R. Scott, Andreas Scharmüller, Ralf B. Schäfer: webchem: An R Package to Retrieve Chemical Information from the Web (2020) not zbMATH
- Dehmer, Matthias; Varmuza, Kurt: A comparative analysis of the Tanimoto index and graph edit distance for measuring the topological similarity of trees (2015)