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update to CDK 2.11

Status: Open.

#155 In CDK-R/cdkr;

· egonw opened on Aug 31, 2025

rCDK Maintainer Wanted.

Status: Open.

#154 In CDK-R/cdkr;

· zachcp opened on Jul 10, 2024

8 comments

Documentation Enhancement

Status: Open.

#153 In CDK-R/cdkr;

· zachcp opened on Jun 12, 2024

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

Status: Open.

#152 In CDK-R/cdkr;

· egonw opened on Apr 30, 2024

11 comments

Isotope labels for get.isotope.pattern

Status: Open.

#151 In CDK-R/cdkr;

· gjgfml opened on Mar 5, 2024

1 comment

Only "0" returned for AromaticAtomsCountDescriptor and AromaticBondsCountDescriptor

Status: Open.

#147 In CDK-R/cdkr;

· bsedio opened on Nov 8, 2023

4 comments

Partial charge not-supported for element: 'B'

Status: Open.

#146 In CDK-R/cdkr;

· dischiessel opened on Jul 5, 2023

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

Status: Open.

#139 In CDK-R/cdkr;

· meowcat opened on Jan 13, 2023

6 comments

rcdk::matches() function bugs

Status: Open.

#136 In CDK-R/cdkr;

· YANGJJ93MS opened on Oct 28, 2022

3 comments

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

Status: Open.

#132 In CDK-R/cdkr;

· WBS-TW opened on Sep 12, 2022

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

Status: Open.

#131 In CDK-R/cdkr;

· YANGJJ93MS opened on Aug 21, 2022

get.formula fails if elements has length one

Status: Open.

#129 In CDK-R/cdkr;

· meowcat opened on Mar 17, 2022

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

Status: Open.

#128 In CDK-R/cdkr;

· allaway opened on Feb 23, 2022

get.volume giving error

Status: Open.

#123 In CDK-R/cdkr;

· ghost opened on Jul 1, 2021

8 comments

view.molecule.2D not working on Rstudio

Status: Open.

#122 In CDK-R/cdkr;

· ghost opened on Jun 30, 2021

5 comments

Having problem with "eval.desc"

Status: Open.

#119 In CDK-R/cdkr;

· QizhiSu opened on Feb 26, 2021

1 comment

Parsing SMILES with heavy atoms

Status: Open.

#118 In CDK-R/cdkr;

· joannawolthuis opened on Feb 3, 2021

1 comment

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

Status: Open.

#114 In CDK-R/cdkr;

· rickhelmus opened on Dec 14, 2020

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

Status: Open.

#111 In CDK-R/cdkr;

· jun-li-2020 opened on Oct 15, 2020

SMILES parsing doesn't set atom types

Status: Open.

#109 In CDK-R/cdkr;

· rajarshi opened on Sep 21, 2020

1 comment

issue with aromatic rings in write.molecules()

Status: Open.

#108 In CDK-R/cdkr;

· zachcp opened on Jun 29, 2020

2 comments

get.mcs still uses deprecated smsd

Status: Open.

#105 In CDK-R/cdkr;

· adelenelai opened on Mar 13, 2020

1 comment

Problem with isvalid.formula

Status: Open.

#96 In CDK-R/cdkr;

· arthuc01 opened on May 1, 2019

Correct atom configuration prior fingerprint calculation

Status: Open.

#94 In CDK-R/cdkr;

· bachi55 opened on Jan 17, 2019

5 comments

increase dps in runit.mass.R

Status: Open.

#88 In CDK-R/cdkr;

· schymane opened on Nov 13, 2018

1 comment