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ChemmineOB

Bioc current

R interface to a subset of OpenBabel functionalities

v1.50.0 · software · Artistic-2.0
View on Bioconductor ↗ Source ↗

Release Lineage

Entered 2.13 · Oct 15, 2013

Current · Requires R 4.6

1.0 In 26 of 49 releases 3.23

Description

ChemmineOB provides an R interface to a subset of cheminformatics functionalities implemented by the OpelBabel C++ project. OpenBabel is an open source cheminformatics toolbox that includes utilities for structure format interconversions, descriptor calculations, compound similarity searching and more. ChemineOB aims to make a subset of these utilities available from within R. For non-developers, ChemineOB is primarily intended to be used from ChemmineR as an add-on package rather than used directly.

Test coverage

Line coverage

–

Expression

–

Tests / Examples

–

Functions

8314 9 exported

Complexity

3.7 avg / 63 max

Call network

8314 nodes / 10045 edges

Test coverage is not measured for Bioconductor packages; nodes fall back to a neutral fill.

Call graph

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Lowest coverage

Per-function coverage is not measured for this package yet.

Code

Structure

Lines of code

82,581

Files

87

Compiled share

54.3%

Has compiled src

Yes

Language breakdown

R 36,124 (43.7%)C/C++/src 44,868 (54.3%)Tests 5 (0%)Docs 671 (0.8%)Vignettes 913 (1.1%)

API

Exported functions

9

Internal functions

36

Recent export changes

v3.6+1 convertToImage

Testing & CI

Has tests

Yes

Test-to-code ratio

0.00

testthat edition

–

CI present

No

CI type

[]

PR gated

No

Docs

Roxygen coverage

100%

Health & Security signals

Informational signals; not verdicts.

on.exit coverage

0%

Unsafe pattern score

2

Dep constraint coverage

33.3%

Secret pattern count

0

Bundled 3rd-party code

2 items

Portability & License

Min R version

2.15.1

System requirements

1

C++ standard

–

License

Artistic-2.0

License flags

SPDX valid, OSI approved

History

Versions

26

First release

2013-10-21

Latest release

2026-04-28

Avg cadence

182 days

Cold removal rate

–

Dep drift

3

LOC over versions

v2.13: 464 LOCv2.14: 62,066 LOCv3.0: 62,302 LOCv3.1: 62,387 LOCv3.2: 62,767 LOCv3.3: 62,767 LOCv3.4: 62,769 LOCv3.5: 62,570 LOCv3.6: 62,677 LOCv3.7: 62,677 LOCv3.8: 62,677 LOCv3.9: 62,677 LOCv3.10: 62,677 LOCv3.11: 62,677 LOCv3.12: 82,353 LOCv3.13: 82,354 LOCv3.14: 82,354 LOCv3.15: 82,354 LOCv3.16: 82,363 LOCv3.17: 82,363 LOCv3.18: 82,381 LOCv3.19: 82,381 LOCv3.20: 82,580 LOCv3.21: 82,580 LOCv3.22: 82,580 LOCv3.23: 82,581 LOC

Per-file churn detail lives in the source pipeline: https://github.com/r-observatory/bioc-code-metrics.

Documentation

Documentation
READMEYes · 86 wordsVignettesYes · dynamicpkgdown siteNoNEWSNoCode of conductNoContributing guideNo
Examples that run
22%
Documented parameters
90%
Return-value docs
100%
References docs
40%

Topics

Software › ResearchField › Cheminformatics
Software › ResearchField › BiomedicalInformatics
Software › ResearchField › Pharmacogenetics
Software › ResearchField › Pharmacogenomics
Software › Technology › MicrotitrePlateAssay
Software › AssayDomain › CellBasedAssays
Software › WorkflowStep › Visualization
Software › Infrastructure
Software › Infrastructure › DataImport
Software › StatisticalMethod › Clustering
Software › ResearchField › Proteomics
Software › ResearchField › Metabolomics

Depended on by (1)

Bioconductor (1)

BioMedR

People

Thomas Girke

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