Package: fmcsR 1.55.0
Thomas Girke
fmcsR: Mismatch Tolerant Maximum Common Substructure Searching
The fmcsR package introduces an efficient maximum common substructure (MCS) algorithms combined with a novel matching strategy that allows for atom and/or bond mismatches in the substructures shared among two small molecules. The resulting flexible MCSs (FMCSs) are often larger than strict MCSs, resulting in the identification of more common features in their source structures, as well as a higher sensitivity in finding compounds with weak structural similarities. The fmcsR package provides several utilities to use the FMCS algorithm for pairwise compound comparisons, structure similarity searching and clustering.
Authors:
fmcsR_1.55.0.tar.gz
fmcsR_1.55.0.zip(r-4.7)fmcsR_1.55.0.zip(r-4.6)fmcsR_1.55.0.zip(r-4.5)
fmcsR_1.55.0.tgz(r-4.6-x86_64)fmcsR_1.55.0.tgz(r-4.6-arm64)fmcsR_1.55.0.tgz(r-4.5-x86_64)fmcsR_1.55.0.tgz(r-4.5-arm64)
fmcsR_1.55.0.tar.gz(r-4.7-arm64)fmcsR_1.55.0.tar.gz(r-4.7-x86_64)fmcsR_1.55.0.tar.gz(r-4.6-arm64)fmcsR_1.55.0.tar.gz(r-4.6-x86_64)
fmcsR_1.55.0.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
card.svg |card.png
fmcsR/json (API)
NEWS
| # Install 'fmcsR' in R: |
| install.packages('fmcsR', repos = c('https://bioc.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/girke-lab/fmcsr/issues
- fmcstest - SD file stored in 'SDFset' object
On BioConductor:fmcsR-1.55.0(bioc 3.24)fmcsR-1.54.0(bioc 3.23)
cheminformaticsbiomedicalinformaticspharmacogeneticspharmacogenomicsmicrotitreplateassaycellbasedassaysvisualizationinfrastructuredataimportclusteringproteomicsmetabolomicscpp
Last updated from:f4f7d5d7d6. Checks:1 ERROR, 8 NOTE, 2 OK, 3 WARNING. Indexed: yes.
| Target | Result | Time | Files | Syslog |
|---|---|---|---|---|
| bioc-checks | ERROR | 170 | ||
| linux-devel-arm64 | NOTE | 186 | ||
| linux-devel-x86_64 | NOTE | 250 | ||
| source / vignettes | OK | 222 | ||
| linux-release-arm64 | NOTE | 187 | ||
| linux-release-x86_64 | NOTE | 200 | ||
| macos-release-arm64 | NOTE | 107 | ||
| macos-release-x86_64 | NOTE | 533 | ||
| macos-oldrel-arm64 | NOTE | 129 | ||
| macos-oldrel-x86_64 | NOTE | 245 | ||
| windows-devel | WARNING | 166 | ||
| windows-release | WARNING | 171 | ||
| windows-oldrel | WARNING | 153 | ||
| wasm-release | OK | 155 |
Exports:coercefmcsfmcsBatchmcs1mcs2mcs2sdfsetplotMCSshowstats
Dependencies:base64encBHBiocGenericsbitopsbslibcachemChemmineRclicpp11crosstalkDBIdigestDTevaluatefarverfastmapfontawesomefsgenericsggplot2gluegridExtragtablehighrhtmltoolshtmlwidgetsisobandjquerylibjsonliteknitrlabelinglaterlazyevallifecyclemagrittrmemoisemimeotelpngpromisesR6rappdirsRColorBrewerRcppRCurlrjsonrlangrmarkdownrsvgRUnitS7sassscalesstringitinytexvctrsviridisLitewithrxfunyaml
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| A FMCS solver package. | fmcsR-package fmcsR |
| Flexible MCS (FMCS) Finder | fmcs |
| FMCS Search Function | fmcsBatch |
| SD file stored in 'SDFset' object | fmcstest |
| Class '"MCS"' | coerce,list,MCS-method MCS-class mcs1 mcs1,MCS-method mcs2 mcs2,MCS-method show,MCS-method stats stats,MCS-method [[,MCS-method |
| Return MCS object as SDFset | mcs2sdfset |
| Plot MCS | plotMCS |
