CDK-R cdkr issues - Githubissues

CDK-R / cdkr

Integrating R and the CDK

https://cdk-r.github.io/cdkr/

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issues

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rCDK Maintainer Wanted.

#154 zachcp opened 4 months ago
0
Documentation Enhancement

#153 zachcp opened 5 months ago
0
visualization with `view.molecule.2d` fails with an `<init>` error message

#152 egonw opened 6 months ago
11
Isotope labels for get.isotope.pattern

#151 gjgfml opened 8 months ago
1
Update Website and Docs

#150 zachcp closed 8 months ago
0
Update to CDK 2.9

#149 zachcp closed 5 months ago
2
Add gh link to DESCRIPTION

#148 olivroy closed 10 months ago
0
Only "0" returned for AromaticAtomsCountDescriptor and AromaticBondsCountDescriptor

#147 bsedio opened 1 year ago
4
Partial charge not-supported for element: 'B'

#146 dischiessel opened 1 year ago
0
20230625 smallfix

#145 zachcp closed 1 year ago
1
20230611 cran

#144 zachcp closed 1 year ago
1
Update DESCRIPTION

#143 zachcp closed 1 year ago
1
fillToFit option for depiction

#142 rickhelmus closed 1 year ago
4
Remove atoms with CDK

#141 xdomingoal closed 8 months ago
1
How to use HOSEcode

#140 zachcp closed 1 year ago
1
InChIKey functionality crashes with "Exception: java.lang.StackOverflowError thrown from the UncaughtExceptionHandler in thread "process reaper""

#139 meowcat opened 1 year ago
6
add a performance note

#138 zachcp closed 2 years ago
0
cdk implementation in R::depict

#137 dgcovell closed 2 years ago
3
rcdk::matches() function bugs

#136 YANGJJ93MS opened 2 years ago
3
fix deploy folder

#135 zachcp closed 2 years ago
0
20221004 build

#134 zachcp closed 2 years ago
1
Prepare for next release

#133 zachcp closed 2 years ago
1
generate.formula for charged species: window not correctly calculated?

#132 WBS-TW opened 2 years ago
0
eval.desc return error : "segfault from C stack overflow"

#131 YANGJJ93MS opened 2 years ago
0
library(rcdk) crashes Rstudio

#130 YasinEl closed 1 year ago
2
`get.formula` fails if elements has length one

#129 meowcat opened 2 years ago
0
If possible, provide more verbose messaging on parse.smiles failures

#128 allaway opened 2 years ago
0
Prepare for J17

#127 zachcp closed 3 years ago
1
Major Changes to JDK17

#126 zachcp closed 3 years ago
7
Add templates for bug reports and feature requests

#125 zachcp closed 3 years ago
0
Crancompat

#124 zachcp closed 3 years ago
0
get.volume giving error

#123 garimaloh opened 3 years ago
8
view.molecule.2D not working on Rstudio

#122 garimaloh opened 3 years ago
5
failed to load rcdk

#121 fdq09eca closed 2 years ago
3
handle .jcall unexpected error

#120 MohammedFCIS closed 3 years ago
0
Having problem with "eval.desc"

#119 QizhiSu opened 3 years ago
1
Parsing SMILES with heavy atoms

#118 joannawolthuis opened 3 years ago
1
Add link to documentation website

#117 zachcp closed 3 years ago
1
Ghactions

#116 zachcp closed 3 years ago
1
stub out gh actions

#115 zachcp closed 3 years ago
0
view.image.2d doesn't work if no proper X11 is available

#114 rickhelmus opened 3 years ago
0
View.Table is not exported and may also be broken

#113 zachcp closed 8 months ago
1
Kekulization

#112 StLeonidas closed 4 years ago
2
Question on rcdk is.aromatic function being unable to recognize some heterocycles as aromatic

#111 jun-li-2020 opened 4 years ago
0
document() is misinterpreting functions named do.*

#110 rajarshi closed 4 years ago
1
SMILES parsing doesn't set atom types

#109 rajarshi opened 4 years ago
1
issue with aromatic rings in `write.molecules()`

#108 zachcp opened 4 years ago
2
change get.mcs method to getMcsAsNewContainerUIT

#107 adelenelai closed 2 years ago
2
view.molecule.2d gives NoSuchMethodError

#106 adelenelai closed 4 years ago
3
get.mcs still uses deprecated smsd

#105 adelenelai opened 4 years ago
1