diff --git a/rcdk/DESCRIPTION b/rcdk/DESCRIPTION index 8d3bffacef..80361ea7ed 100644 --- a/rcdk/DESCRIPTION +++ b/rcdk/DESCRIPTION @@ -1,12 +1,12 @@ Package: rcdk Version: 3.5.0 -Date: 2019-01-21 +Date: 2020-03-06 Title: Interface to the 'CDK' Libraries Authors@R: c(person('Rajarshi', 'Guha', role=c('aut',"cph"), email='rajarshi.guha@gmail.com'), person('Zachary', 'Charlop-Powers', role=c('cre'), email='zach.charlop.powers@gmail.com'), person('Emma', 'Schymanski', role=c('ctb'), email='schymane@gmail.com')) Depends: - rcdklibs (>= 2.0) + rcdklibs (>= 2.3) Imports: fingerprint, rJava, @@ -22,6 +22,7 @@ Suggests: SystemRequirements: Java JDK 8 or higher License: LGPL LazyLoad: yes +LazyData: true Description: Allows the user to access functionality in the 'CDK', a Java framework for chemoinformatics. This allows the user to load molecules, evaluate fingerprints, calculate molecular descriptors and so on. diff --git a/rcdk/R/formula.R b/rcdk/R/formula.R index 7eb0e93e24..7f96c3a14f 100644 --- a/rcdk/R/formula.R +++ b/rcdk/R/formula.R @@ -560,7 +560,7 @@ get.isotope.pattern.generator <- function(minAbundance = NULL) { #' @return A numeric value between 0 and 1 indicating the similarity between the two patterns #' @seealso \code{\link{get.isotope.pattern.similarity}} #' @export -#' @references \url{http://cdk.github.io/cdk/2.0/docs/api/org/openscience/cdk/formula/IsotopePatternSimilarity.html} +#' @references \url{http://cdk.github.io/cdk/2.3/docs/api/org/openscience/cdk/formula/IsotopePatternSimilarity.html} #' @author Miguel Rojas Cherto compare.isotope.pattern <- function(iso1, iso2, ips = NULL) { cls <- unique(c(class(iso1), class(iso2))) diff --git a/rcdk/R/rcdk.R b/rcdk/R/rcdk.R index aefe4f142d..2f076d9a3f 100644 --- a/rcdk/R/rcdk.R +++ b/rcdk/R/rcdk.R @@ -14,7 +14,7 @@ #' Note that this is a static object that is created at package load time, #' and the same instance is returned whenever this function is called. #' -#' @return An instance of \href{http://cdk.github.io/cdk/2.2/docs/api/org/openscience/cdk/silent/SilentChemObjectBuilder.html}{SilentChemObjectBuilder} +#' @return An instance of \href{http://cdk.github.io/cdk/2.3/docs/api/org/openscience/cdk/silent/SilentChemObjectBuilder.html}{SilentChemObjectBuilder} #' @export #' @author Rajarshi Guha (\email{rajarshi.guha@@gmail.com}) get.chem.object.builder <- function() { diff --git a/rcdk/R/smiles.R b/rcdk/R/smiles.R index b52b91520a..40b41f8447 100644 --- a/rcdk/R/smiles.R +++ b/rcdk/R/smiles.R @@ -2,11 +2,11 @@ #' #' The CDK supports a variety of customizations for SMILES generation including #' the use of lower case symbols for aromatic compounds to the use of the ChemAxon -#' \href{https://www.chemaxon.com/marvin-archive/latest/help/formats/cxsmiles-doc.html}{CxSmiles} +#' \href{http://www.chemeddl.org/tools/marvin/help/formats/cxsmiles-doc.html}{CxSmiles} #' format. Each 'flavor' is represented by an integer and multiple #' customizations are bitwise OR'ed. This method accepts the names of one or #' more customizations and returns the bitwise OR of them. -#' See \href{https://cdk.github.io/cdk/2.0/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} +#' See \href{https://cdk.github.io/cdk/2.3/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} #' for the list of flavors and what they mean. #' #' @param flavors A character vector of flavors. The default is \code{Generic} @@ -42,7 +42,7 @@ #' @md #' @return A numeric representing the bitwise `OR`` of the specified flavors #' @seealso \code{\link{get.smiles}} -#' @references \href{https://cdk.github.io/cdk/2.0/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} +#' @references \href{https://cdk.github.io/cdk/2.3/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} #' @examples #' m <- parse.smiles('C1C=CCC1N(C)c1ccccc1')[[1]] #' get.smiles(m) diff --git a/rcdk/inst/cont/rcdk.jar b/rcdk/inst/cont/rcdk.jar index bf252f59b9..edfd90b74b 100644 Binary files a/rcdk/inst/cont/rcdk.jar and b/rcdk/inst/cont/rcdk.jar differ diff --git a/rcdk/inst/unitTests/runit.match.R b/rcdk/inst/unitTests/runit.match.R index 51419f89f8..26fcc47edb 100644 --- a/rcdk/inst/unitTests/runit.match.R +++ b/rcdk/inst/unitTests/runit.match.R @@ -64,7 +64,7 @@ test.mcs2 <- function() { lapply(mols, do.aromaticity) lapply(mols, do.typing) mcs <- get.mcs(mols[[1]], mols[[2]], FALSE) - checkEquals("matrix", class(mcs)) + checkTrue(inherits(mcs, "matrix")) checkEquals(9, nrow(mcs)) checkEquals(2, ncol(mcs)) } diff --git a/rcdk/man/compare.isotope.pattern.Rd b/rcdk/man/compare.isotope.pattern.Rd index dcc672e73e..a31a2fb8a7 100644 --- a/rcdk/man/compare.isotope.pattern.Rd +++ b/rcdk/man/compare.isotope.pattern.Rd @@ -20,7 +20,7 @@ A numeric value between 0 and 1 indicating the similarity between the two patter Computes a similarity score between two different isotope abundance patterns. } \references{ -\url{http://cdk.github.io/cdk/2.0/docs/api/org/openscience/cdk/formula/IsotopePatternSimilarity.html} +\url{http://cdk.github.io/cdk/2.3/docs/api/org/openscience/cdk/formula/IsotopePatternSimilarity.html} } \seealso{ \code{\link{get.isotope.pattern.similarity}} diff --git a/rcdk/man/get.chem.object.builder.Rd b/rcdk/man/get.chem.object.builder.Rd index 2fa0cd5fa0..72e5a7e089 100644 --- a/rcdk/man/get.chem.object.builder.Rd +++ b/rcdk/man/get.chem.object.builder.Rd @@ -7,7 +7,7 @@ get.chem.object.builder() } \value{ -An instance of \href{http://cdk.github.io/cdk/2.2/docs/api/org/openscience/cdk/silent/SilentChemObjectBuilder.html}{SilentChemObjectBuilder} +An instance of \href{http://cdk.github.io/cdk/2.3/docs/api/org/openscience/cdk/silent/SilentChemObjectBuilder.html}{SilentChemObjectBuilder} } \description{ The CDK employs a builder design pattern to construct diff --git a/rcdk/man/smiles.flavors.Rd b/rcdk/man/smiles.flavors.Rd index b2c8f9390e..d45127ebd5 100644 --- a/rcdk/man/smiles.flavors.Rd +++ b/rcdk/man/smiles.flavors.Rd @@ -46,11 +46,11 @@ A numeric representing the bitwise `OR`` of the specified flavors \description{ The CDK supports a variety of customizations for SMILES generation including the use of lower case symbols for aromatic compounds to the use of the ChemAxon -\href{https://www.chemaxon.com/marvin-archive/latest/help/formats/cxsmiles-doc.html}{CxSmiles} +\href{http://www.chemeddl.org/tools/marvin/help/formats/cxsmiles-doc.html}{CxSmiles} format. Each 'flavor' is represented by an integer and multiple customizations are bitwise OR'ed. This method accepts the names of one or more customizations and returns the bitwise OR of them. -See \href{https://cdk.github.io/cdk/2.0/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} +See \href{https://cdk.github.io/cdk/2.3/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} for the list of flavors and what they mean. } \examples{ @@ -64,7 +64,7 @@ get.smiles(m,flavor = smiles.flavors(c("CxSmiles","UseAromaticSymbols"))) } \references{ -\href{https://cdk.github.io/cdk/2.0/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} +\href{https://cdk.github.io/cdk/2.3/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html}{CDK documentation} } \seealso{ \code{\link{get.smiles}} diff --git a/rcdk/vignettes/molform.Rmd b/rcdk/vignettes/molform.Rmd index 3dc596cecc..9685bc6f13 100644 --- a/rcdk/vignettes/molform.Rmd +++ b/rcdk/vignettes/molform.Rmd @@ -44,7 +44,7 @@ formula <- get.mol2formula(molecule,charge=0) Note that the above formula object is a `CDKFormula-class`. This class contains some attributes that defines a molecular formula. For example, the mass, the charge, the isotopes, the character representation of the -molecular formula and the [IMolecularFormula](https://cdk.github.io/cdk/2.0/docs/api/org/openscience/cdk/interfaces/IMolecularFormula.html) `jobjRef` object. +molecular formula and the [IMolecularFormula](https://cdk.github.io/cdk/2.3/docs/api/org/openscience/cdk/interfaces/IMolecularFormula.html) `jobjRef` object. The molecular mass, charge and string representation for this formula are given by ```{r} diff --git a/rcdk/vignettes/using-rcdk.Rmd b/rcdk/vignettes/using-rcdk.Rmd index 79c8bcee69..c41dac2c69 100644 --- a/rcdk/vignettes/using-rcdk.Rmd +++ b/rcdk/vignettes/using-rcdk.Rmd @@ -26,7 +26,7 @@ chemical information with the R environment. The [CDK](https://cdk.github.io) is a Java library for cheminformatics that supports a wide variety of cheminformatics functionality ranging from reading molecular file formats, performing ring perception and armaticity detection to fingerprint -generation and molecular descriptors. The CDK website provides links to useful documentation as well as complete [Javadocs](https://cdk.github.io/cdk/2.0/docs/api/index.html?overview-summary.html) +generation and molecular descriptors. The CDK website provides links to useful documentation as well as complete [Javadocs](https://cdk.github.io/cdk/2.3/docs/api/index.html?overview-summary.html) ## Getting started @@ -136,7 +136,7 @@ unlist(lapply(mols, get.smiles)) ``` - The [CDK](https://cdk.github.io) supports a number of _flavors_ when generating SMILES. For example, you can generate a SMILES with or without chirality information or generate SMILES in [Kekule form](https://www.chemguide.co.uk/basicorg/bonding/benzene1.html). The `smiles.flavors` generates an object that represents the various flavors desired for SMILES output. See the [SmiFlavor javadocs](https://cdk.github.io/cdk/2.0/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html) for the full list of possible flavors. Example usage is + The [CDK](https://cdk.github.io) supports a number of _flavors_ when generating SMILES. For example, you can generate a SMILES with or without chirality information or generate SMILES in [Kekule form](https://www.chemguide.co.uk/basicorg/bonding/benzene1.html). The `smiles.flavors` generates an object that represents the various flavors desired for SMILES output. See the [SmiFlavor javadocs](https://cdk.github.io/cdk/2.3/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html) for the full list of possible flavors. Example usage is ```{r} smiles <- c('CCC', 'c1ccccc1', 'CCc1ccccc1CC(C)(C)CC(=O)NC') @@ -145,7 +145,7 @@ get.smiles(mols[[3]], smiles.flavors(c('UseAromaticSymbols'))) get.smiles(mols[[3]], smiles.flavors(c('Generic','CxSmiles'))) ``` -Using the [CxSmiles](https://www.chemaxon.com/marvin-archive/latest/help/formats/cxsmiles-doc.html) flavors allows the user to encode a variety of information in the SMILES string, such as 2D or 3D coordinates. +Using the [CxSmiles](http://www.chemeddl.org/tools/marvin/help/formats/cxsmiles-doc.html) flavors allows the user to encode a variety of information in the SMILES string, such as 2D or 3D coordinates. ```{r} m <- parse.smiles('CCC')[[1]]