![]() ![]() It includes utilities for pairwise compound comparisons, structure similarity searching, clustering and visualization of MCSs. ![]() The fmcsR package provides an R interface, with the time consuming steps of the FMCS algorithm implemented in C++. ![]() The latest issue of Bioinformatics DOI has a paper describing “fmcsR: Mismatch Tolerant Maximum Common Substructure Searching in R”. I’m not a big user of R a free software environment for statistical computing and graphics, but occasionally I notice cheminformatics modules being published. There is a listing of data analysis tools for Mac OS X here. I've always thought of KNIME and Tableau as excellent tools for implementing workflows but looking at recent iterations it is clear there is now greater emphasis on interactive analysis. Certainly in part because Python seems to have become the lingua franca for scientific computing. The results very much reflect my own interactions, whilst R has a significant installed user base and of course a vast repository of open source packages, Python seems to be gaining traction. The results of the 16th annual KDnuggets Software Poll on data analysis tools is in.
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