NEWS.md

In rcdk: Interface to the 'CDK' Libraries

rcdk 3.8.0

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

rcdk 3.7.0

• Update rCDK to work with rcdklibs 2.8

rcdk 3.6.0

• 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

• 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

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

v3.3.5

• update to work with CDK 1.5.13 with the new Depiction module

v2.9

• Updated to the new package structure where the CDK libs are removed. As a result, this package now depends on the rcdklibs package

v2.8.1

• Fixed typos in the docs

v2.8

• Updated code to provide accessors for atoms and bonds of a molecule.
• Also provide methods to access atom and bond properties. Currently, setters for these objects are not provided

v2.7

• Removed support for JChemPaint due to it being in flux at this point. Also removed support for viewing tables of 3D structures. Restructured the descriptor functions to utilize descriptor names and i general make descriptor calculations more R-like

rcdk documentation built on July 9, 2023, 7:27 p.m.