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 number 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 underlying AtomContainer
default 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