Changelog

Source: NEWS.md

rcdk 3.9.0

• Update rCDK to work with rcdklibs 2.9

rcdk 3.8.0

CRAN release: 2023-06-12

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

rcdk 3.7.0

CRAN release: 2022-09-26

• Update rCDK to work with rcdklibs 2.8

rcdk 3.6.0

CRAN release: 2021-10-17

• Fix code to handle changes to JDK17. Notably, I needed to reduce the use of the J notation in a nubmer of places in favor of direct calls.
• formally deprecated do.typing in favor of set.atom.types
• Updated handling of atomic descriptors to resolve a name mismatch bug
• Added a test case for atomic descriptors (thanks to Francesca Di Cesare)
• Updated @export annotation with function name to avoid interpretation as S3 method
• Refactored do.typing to set.atom.types and updated to use J notation
• Refactored methods to use the renamed function

rcdk 3.5.1

• minor update to make bond order enums available when setting the order of pre-exisitng bonds

rcdk 3.5.0

CRAN release: 2020-03-11

• update to RCDKlibs 2.3. This changes uderlying AtomContainer defualt to Atomcontainer2 and also has new support for mass spec mass functions. On the rcdk side we have moved to a tidyverse documentation and build system.

rcdk 3.4.7

CRAN release: 2018-04-30

• minor update to comply with CRAN policy. Minimum Java 8 required; fix an issue where unittests were writing to system files.