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rcdk - Interface to the 'CDK' Libraries

Allows the user to access functionality in the 'CDK', a Java framework for cheminformatics. This allows the user to load molecules, evaluate fingerprints, calculate molecular descriptors and so on. In addition, the 'CDK' API allows the user to view structures in 2D.

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javarcdkopenjdk

11.31 score 44 stars 14 dependents 320 scripts 1.9k downloads

rcdklibs - The CDK Libraries Packaged for R

An R interface to the Chemistry Development Kit, a Java library for chemoinformatics. Given the size of the library itself, this package is not expected to change very frequently. To make use of the CDK within R, it is suggested that you use the 'rcdk' package. Note that it is possible to directly interact with the CDK using 'rJava'. However 'rcdk' exposes functionality in a more idiomatic way. The CDK library itself is released as LGPL and the sources can be obtained from <https://github.com/cdk/cdk>.

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openjdk

5.68 score 1 stars 15 dependents 31 scripts 1.7k downloads

msaR - Multiple Sequence Alignment for R Shiny

Visualises multiple sequence alignments dynamically within the Shiny web application framework.

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alignmenthtmlwidgetsmultiplesequence

5.50 score 8 stars 79 scripts 304 downloads

phylocanvas - Interactive Phylogenetic Trees Using the 'Phylocanvas' JavaScript Library

Create and customize interactive phylogenetic trees using the 'phylocanvas' JavaScript library and the 'htmlwidgets' package. These trees can be used directly from the R console, from 'RStudio', in Shiny apps, and in R Markdown documents. See <http://phylocanvas.org/> for more information on the 'phylocanvas' library.

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htmlwidgetsphylogeny

5.43 score 9 stars 30 scripts 165 downloads

fingerprint - Functions to Operate on Binary Fingerprint Data

Functions to manipulate binary fingerprints of arbitrary length. A fingerprint is represented by an object of S4 class 'fingerprint' which is internally represented a vector of integers, such that each element represents the position in the fingerprint that is set to 1. The bitwise logical functions in R are overridden so that they can be used directly with 'fingerprint' objects. A number of distance metrics are also available (many contributed by Michael Fadock). Fingerprints can be converted to Euclidean vectors (i.e., points on the unit hypersphere) and can also be folded using OR. Arbitrary fingerprint formats can be handled via line handlers. Currently handlers are provided for CDK, MOE and BCI fingerprint data.

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4.66 score 15 dependents 120 scripts 2.1k downloads