Issues

• update to CDK 2.11

  CDK-R/cdkr#155 · Filter by author egonw opened on Aug 31, 2025

• rCDK Maintainer Wanted.

  CDK-R/cdkr#154 · Filter by author zachcp opened on Jul 10, 2024
  11

  

• Documentation Enhancement

  CDK-R/cdkr#153 · Filter by author zachcp opened on Jun 12, 2024

• visualization with view.molecule.2d fails with an <init> error message

  CDK-R/cdkr#152 · Filter by author egonw opened on Apr 30, 2024
  11

• Isotope labels for get.isotope.pattern

  CDK-R/cdkr#151 · Filter by author gjgfml opened on Mar 5, 2024
  1

• Only "0" returned for AromaticAtomsCountDescriptor and AromaticBondsCountDescriptor

  CDK-R/cdkr#147 · Filter by author bsedio opened on Nov 8, 2023
  4

• Partial charge not-supported for element: 'B'

  CDK-R/cdkr#146 · Filter by author dischiessel opened on Jul 5, 2023

• InChIKey functionality crashes with "Exception: java.lang.StackOverflowError thrown from the UncaughtExceptionHandler in thread "process reaper""

  CDK-R/cdkr#139 · Filter by author meowcat opened on Jan 13, 2023
  6

• rcdk::matches() function bugs

  CDK-R/cdkr#136 · Filter by author YANGJJ93MS opened on Oct 28, 2022
  3

• generate.formula for charged species: window not correctly calculated?

  CDK-R/cdkr#132 · Filter by author WBS-TW opened on Sep 12, 2022

• eval.desc return error : "segfault from C stack overflow"

  CDK-R/cdkr#131 · Filter by author YANGJJ93MS opened on Aug 21, 2022

• get.formula fails if elements has length one

  CDK-R/cdkr#129 · Filter by author meowcat opened on Mar 17, 2022

• If possible, provide more verbose messaging on parse.smiles failures

  CDK-R/cdkr#128 · Filter by author allaway opened on Feb 23, 2022

• get.volume giving error

  CDK-R/cdkr#123 · Filter by author ghost opened on Jul 1, 2021
  8

• view.molecule.2D not working on Rstudio

  CDK-R/cdkr#122 · Filter by author ghost opened on Jun 30, 2021
  5

• Having problem with "eval.desc"

  CDK-R/cdkr#119 · Filter by author QizhiSu opened on Feb 26, 2021
  1

• Parsing SMILES with heavy atoms

  CDK-R/cdkr#118 · Filter by author joannawolthuis opened on Feb 3, 2021
  1

• view.image.2d doesn't work if no proper X11 is available

  CDK-R/cdkr#114 · Filter by author rickhelmus opened on Dec 14, 2020

• Question on rcdk is.aromatic function being unable to recognize some heterocycles as aromatic

  CDK-R/cdkr#111 · Filter by author jun-li-2020 opened on Oct 15, 2020

• SMILES parsing doesn't set atom types

  CDK-R/cdkr#109 · Filter by author rajarshi opened on Sep 21, 2020
  1

• issue with aromatic rings in write.molecules()

  CDK-R/cdkr#108 · Filter by author zachcp opened on Jun 29, 2020
  2

• get.mcs still uses deprecated smsd

  CDK-R/cdkr#105 · Filter by author adelenelai opened on Mar 13, 2020
  1

• Problem with isvalid.formula

  CDK-R/cdkr#96 · Filter by author arthuc01 opened on May 1, 2019

• Correct atom configuration prior fingerprint calculation

  CDK-R/cdkr#94 · Filter by author bachi55 opened on Jan 17, 2019
  5

• increase dps in runit.mass.R

  CDK-R/cdkr#88 · Filter by author schymane opened on Nov 13, 2018
  1