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CDK-R
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cdkr
Integrating R and the CDK
https://cdk-r.github.io/cdkr/
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A few small updates for the latest CRAN release
#53
zachcp
closed
6 years ago
0
fp.sim.matrix fplist2 issue
#52
allaway
closed
7 years ago
2
Update smiles.R
#51
schymane
closed
7 years ago
0
Add CxSMILES functionality to rcdk
#50
schymane
closed
6 years ago
3
depiction with kekulise=FALSE
#49
schymane
closed
7 years ago
2
fingerprint::distance
#48
varungiri
closed
7 years ago
10
Issues with rcdk.jar
#47
varungiri
closed
7 years ago
1
Update cdklibs to 2.0 release
#46
zachcp
closed
7 years ago
0
view.molecule.2d: 'cellx' not found
#45
sneumann
closed
6 years ago
5
java.lang.IndexOutOfBoundsException: Index: 0, Size: 0
#44
OnlyBelter
closed
6 years ago
1
Update viewmol2d.Rd
#43
schymane
closed
7 years ago
0
Update viewmol2d.Rd
#42
schymane
closed
7 years ago
0
Update depictions in rcdk
#41
schymane
closed
7 years ago
10
Commits since the last submission to CRAN tracking the 3.3.8 CRAN release
#40
zachcp
closed
7 years ago
1
similarity of isotope pattern
#39
michaelwitting
closed
4 months ago
2
Problems with isotope pattern of charged molecules
#38
michaelwitting
closed
4 months ago
10
Segfault when loading rcdk
#37
eduardszoecs
closed
7 years ago
5
minor version bump for CRAN
#36
zachcp
closed
8 years ago
0
Merge my branch with 1.5.13 release to CRAN
#35
zachcp
closed
8 years ago
0
Buildfixes
#34
zachcp
closed
8 years ago
0
add depict jar to rcdklibs
#33
zachcp
closed
8 years ago
0
add jar for the depict module
#32
zachcp
closed
8 years ago
4
request rcdklibs 1.5.12 release
#31
zachcp
closed
8 years ago
17
eval.desc fails with parLapply
#30
stanstrup
closed
8 years ago
2
Added get.synonyms function.
#29
jbuonagurio
closed
8 years ago
1
Any change of getting stereochemistry detection?
#28
stanstrup
closed
6 years ago
6
Update visual.R
#27
paulboardman
closed
9 years ago
3
Error in get.assay() function
#26
sawsimeon
closed
4 years ago
9
Why is the "methods" package needed (README) and where to find it?
#25
egonw
closed
9 years ago
1
problem with load.molecules in rcdk 3.2.7
#24
zhilongjia
closed
6 years ago
1
Errors with BasicGroupCountDescriptor
#23
egonw
closed
10 years ago
4
rpubchem bug
#22
zachcp
closed
10 years ago
1
Please pull these fixes for R CMD check
#21
sneumann
closed
10 years ago
0
Unit test failure for MCS
#20
sneumann
closed
10 years ago
0
R CMD check Warning in rcdk
#19
sneumann
closed
10 years ago
1
rcdkjar fails to compile with CDK nightly, missing IsotopeFactory
#18
sneumann
closed
10 years ago
3
Update getassay.R
#17
abhik1368
closed
10 years ago
0
fix capitalisation of R CMD build in build instructions
#16
sneumann
closed
10 years ago
0
Dual display of aromaticity after do.typing()
#15
sneumann
closed
10 years ago
4
Not displaying charges
#14
sneumann
closed
7 years ago
2
Faster tanimoto calculation
#13
abhik1368
closed
10 years ago
0
Similarity methods for count fingerprints
#12
rajarshi
closed
4 years ago
0
Please pull after rebasing
#11
sneumann
closed
11 years ago
1
use renderextra and pull in cdk-jchempaint.jar
#10
sneumann
closed
11 years ago
7
Include hydrogens in plots
#9
trljcl
closed
7 years ago
1
More robust iload.molecules() in case of NoSuchAtomTypeException
#8
sneumann
closed
12 years ago
3
NPE if SDF file has R# atom
#7
sneumann
closed
12 years ago
2
export .get.desc.values()
#6
egonw
closed
12 years ago
1
wishlist: load.molecules with a single file name
#5
egonw
closed
12 years ago
2
wishlist: example for load.molecules in the R method docs
#4
egonw
closed
12 years ago
1
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