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Merge branch 'master' into 202402-29
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zachcp authored Mar 3, 2024
2 parents 62a84a1 + 72eb945 commit 8620f94
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2 changes: 2 additions & 0 deletions rcdk/DESCRIPTION
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Expand Up @@ -29,6 +29,8 @@ License: LGPL
URL: https://github.com/CDK-R/cdkr
LazyLoad: yes
LazyData: true
SystemRequirements: Java (>= 8)
BugReports: https://github.com/CDK-R/cdkr/issues
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.
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2 changes: 2 additions & 0 deletions rcdk/NEWS.md
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# rcdk 3.8.0

* Change DESCRIPTION in accordance with CRAN rules about JDKs
* Fix System Requirements line


# rcdk 3.7.0

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2 changes: 1 addition & 1 deletion rcdk/R/formula.R
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#' mass and window accuracy
#' @author Miguel Rojas-Cherto (\email{miguelrojasch@@yahoo.es})
#' @references A parallel effort to expand the Chemistry Development
#' Kit: \url{http://cdk.sourceforge.net}
#' Kit: \url{https://cdk.github.io/}
#' @seealso
#' \code{\link{get.formula}}
#' \code{\link{set.charge.formula}}
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37 changes: 3 additions & 34 deletions rcdk/cran-comments.md
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@@ -1,36 +1,5 @@
## General Comments

- This is a resubmission of rcdk-3.7. I have fixed a few NOTES relates to R code quality.
- There is an ERROR on the cloud system related to a difference between the primary dependency of this library, rcdklibs.
- This package should be co-evaluated with rcdklibs



## Submission
rCDK v 3.7.0

## Test environments
* local OS X install, R 4.2
* win-builder (release)

## R CMD check results

0 errors | 0 warnings | 0 note


## Reverse dependencies

Using the latest rcdklibs (2.8) and this version of rcdk (3.7) I obtained the following
results.

---

```
✔ DeepPINCS 1.4.0 ── E: 0 | W: 0 | N: 2
✔ Rcpi 1.32.2 ── E: 0 | W: 0 | N: 2
✔ RMassBank 3.6.1 ── E: 0 | W: 4 | N: 4
✔ RxnSim 1.0.3 ── E: 0 | W: 0 | N: 0
✔ webchem 1.1.3 ── E: 0 | W: 0 | N: 0
```


- submission of rcdk 3.8.1
- fix to the SystemRequirements Field
- update CITATION file
5 changes: 3 additions & 2 deletions rcdk/inst/CITATION
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citHeader("To cite rcdk in publications use:")
citEntry(entry = "article",
author = personList(person(given="Rajarshi",family="Guha", email="[email protected]")),
bibentry(
bibtype = "article",
author = c(person(given="Rajarshi",family="Guha", email="[email protected]")),
journal = "Journal of Statistical Software",
number = 6,
title = "Chemical Informatics Functionality in R",
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2 changes: 1 addition & 1 deletion rcdk/man/cdkFormula-class.Rd

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