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25 Open 67 Closed
25 Open 67 Closed
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Issues list

rCDK Maintainer Wanted.
#154 opened Jul 10, 2024 by zachcp
Documentation Enhancement
#153 opened Jun 12, 2024 by zachcp
visualization with view.molecule.2d fails with an <init> error message
#152 opened Apr 30, 2024 by egonw
11
Isotope labels for get.isotope.pattern
#151 opened Mar 5, 2024 by gjgfml
1
Only "0" returned for AromaticAtomsCountDescriptor and AromaticBondsCountDescriptor
#147 opened Nov 8, 2023 by bsedio
4
Partial charge not-supported for element: 'B'
#146 opened Jul 5, 2023 by dischiessel
InChIKey functionality crashes with "Exception: java.lang.StackOverflowError thrown from the UncaughtExceptionHandler in thread "process reaper""
#139 opened Jan 13, 2023 by meowcat
6
rcdk::matches() function bugs
#136 opened Oct 28, 2022 by YANGJJ93MS
3
generate.formula for charged species: window not correctly calculated?
#132 opened Sep 12, 2022 by WBS-TW
eval.desc return error : "segfault from C stack overflow"
#131 opened Aug 21, 2022 by YANGJJ93MS
get.formula fails if elements has length one
#129 opened Mar 17, 2022 by meowcat
If possible, provide more verbose messaging on parse.smiles failures
#128 opened Feb 23, 2022 by allaway
get.volume giving error
#123 opened Jul 1, 2021 by garimaloh
8
view.molecule.2D not working on Rstudio
#122 opened Jun 30, 2021 by garimaloh
5
Having problem with "eval.desc"
#119 opened Feb 26, 2021 by QizhiSu
1
Parsing SMILES with heavy atoms
#118 opened Feb 3, 2021 by joannawolthuis
1
view.image.2d doesn't work if no proper X11 is available
#114 opened Dec 14, 2020 by rickhelmus
Question on rcdk is.aromatic function being unable to recognize some heterocycles as aromatic
#111 opened Oct 15, 2020 by jun-li-2020
SMILES parsing doesn't set atom types
#109 opened Sep 21, 2020 by rajarshi
1
issue with aromatic rings in write.molecules()
#108 opened Jun 29, 2020 by zachcp
2
get.mcs still uses deprecated smsd
#105 opened Mar 13, 2020 by adelenelai
1
Problem with isvalid.formula
#96 opened May 1, 2019 by arthuc01
Correct atom configuration prior fingerprint calculation
#94 opened Jan 17, 2019 by bachi55
5
increase dps in runit.mass.R
#88 opened Nov 13, 2018 by schymane
1
get.mcs returns OutOfMemoryError
#74 opened Jul 29, 2018 by rickhelmus
1
ProTip! Adding no:label will show everything without a label.