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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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Cranchecks23
#103
zachcp
closed
4 years ago
0
install failure object 'do' not found whilst loading namespace 'rcdk'
#102
trljcl
closed
3 months ago
3
Docfixes
#101
zachcp
closed
4 years ago
1
WIP: Newsubmission
#100
zachcp
closed
4 years ago
1
Need a New Release
#99
zachcp
closed
4 years ago
5
Error in McConnaughey similarity calculation for fingerprints
#98
jcuadros
closed
4 years ago
1
Issue with is.in.ring
#97
vjindyan
closed
4 years ago
3
Problem with isvalid.formula
#96
arthuc01
opened
5 years ago
0
Docupdates
#95
zachcp
closed
5 years ago
0
Correct atom configuration prior fingerprint calculation
#94
bachi55
opened
5 years ago
5
Add support for CDK substructure fingerprints & selection of circular fingerprint types
#93
bachi55
closed
5 years ago
0
Different behaviour for generate.formula in 3.4.9
#92
sneumann
closed
5 years ago
2
Uncomment runit.rcdk.R:test.formula, fix molfile path, closes #85
#91
sneumann
closed
5 years ago
0
Update travis badge URL after migrating the cdkr repo
#90
sneumann
closed
5 years ago
0
Remove installation of rcdklibs in travis after repo cleanup
#89
sneumann
closed
5 years ago
0
increase dps in runit.mass.R
#88
schymane
opened
5 years ago
1
added runit.mass.R
#87
schymane
closed
5 years ago
4
added unit test for get.exact.mass and get.natural.mass
#86
schymane
closed
5 years ago
0
test.formula commented out?
#85
schymane
closed
5 years ago
1
Fix a test to CDK .silent classes,
#84
sneumann
closed
5 years ago
0
calculate mass by passing through the molecular formula. The advantag…
#83
zachcp
closed
5 years ago
1
Descriptorfixes
#82
zachcp
closed
5 years ago
0
Adding the build badge
#81
sneumann
closed
5 years ago
0
Update for J11 and Miscellaneous fixed
#80
zachcp
closed
5 years ago
1
get.mol2formula: Error in .jcall(), invalid object parameter
#79
sneumann
closed
5 years ago
7
Add travis
#78
sneumann
closed
5 years ago
1
improve parse.smiles when invalid SMILES parsed
#77
adelenelai
closed
5 years ago
3
parse.smiles doesn't stop or give warnings for invalid SMILES
#76
adelenelai
closed
4 years ago
4
Need to Update for Java 11
#75
zachcp
closed
5 years ago
5
get.mcs returns OutOfMemoryError
#74
rickhelmus
opened
5 years ago
1
get.exact.mass(): NullPointerException
#73
sneumann
closed
3 months ago
5
Fix documentation and make test compatible with CDK v2.2
#72
bachi55
closed
5 years ago
3
CDKR fails to compile via command line
#71
bachi55
closed
6 years ago
3
get.mcs yields NullPointerException when there is no overlap
#70
rickhelmus
closed
6 years ago
1
Improve error handling for broken SMILES
#69
sneumann
closed
6 years ago
0
Poor error message for invalid smiles in rinchi
#68
sneumann
closed
3 months ago
1
Rcdkcranbump
#67
zachcp
closed
6 years ago
0
Verbose installation rcdk_3.4.8
#66
schymane
closed
5 years ago
3
Rcdk isotopes in generate.formula.iter()
#65
lauperbe
closed
3 months ago
24
wishlist to expose CDK structure generation code in the package
#64
egonw
closed
3 months ago
5
Update cdk 2.0 to 2.1.1 jars
#63
allaway
closed
6 years ago
1
loading rinchi first causes errors
#62
stanstrup
closed
6 years ago
2
Error in molecule visualization after rcdk 3.4.5 update
#61
Tebatu
closed
3 months ago
17
Small fixes and version bump. Sumbitted to CRAN
#60
zachcp
closed
6 years ago
0
fix parens; iterator code
#59
zachcp
closed
6 years ago
1
Unable to use view.molecule.2d and view.image.rd
#58
iutomo
closed
6 years ago
3
Fix issue #56
#57
jorainer
closed
6 years ago
2
Unable to install rcdk on macOS with JDK 1.9
#56
jorainer
closed
6 years ago
4
support for CDK's MolecularFormulaGenerator
#55
egonw
closed
6 years ago
2
Issues with function get.desc.categories()
#54
yangtaotai
closed
3 months ago
7
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