ChemmineR: Cheminformatics Toolkit for R

ChemmineR is a cheminformatics package for analyzing drug-like small molecule data in R. Its latest version contains functions for efficient processing of large numbers of molecules, physicochemical/structural property predictions, structural similarity searching, classification and clustering of compound libraries with a wide spectrum of algorithms. In addition, it offers visualization functions for compound clustering results and chemical structures.

Install the latest version of this package by entering the following in R:
source("https://bioconductor.org/biocLite.R")
biocLite("ChemmineR")
AuthorY. Eddie Cao, Kevin Horan, Tyler Backman, Thomas Girke
Bioconductor views BiomedicalInformatics CellBasedAssays Cheminformatics Clustering DataImport Infrastructure MicrotitrePlateAssay Pharmacogenetics Pharmacogenomics Proteomics Visualization
Date of publicationNone
MaintainerThomas Girke <thomas.girke@ucr.edu>
LicenseArtistic-2.0
Version2.28.0
https://github.com/girke-lab/ChemmineR

View on Bioconductor

Man pages

addDescriptorType: Add Descriptor Type

addNewFeatures: Add New Features

ap: Return atom pair component of 'AP/APset'

AP-class: Class "AP"

apfp: Frequent Atom Pairs

apset: Atom pairs stored in 'APset' object

apset2descdb: 'APset' to list-style AP database

APset-class: Class "APset"

atomblock: Return atom block

atomcount: Molecular property functions

atomprop: Standard atomic weights

atomsubset: Subset SDF/SDFset Objects by Atom Index to Obtain...

batchByIndex: Batch by Index

bondblock: Return bond block

bonds: Bonds, charges and missing hydrogens

browseJob: Open ChemMine Tools Job in Web Browser

bufferLines: Buffer File Input

bufferResultSet: Buffer Query Results

byCluster: By Cluster

canonicalize: Canonicalize

canonicalNumbering: Canonical Numbering

cid: Return compound IDs

cluster.sizestat: generate statistics on sizes of clusters

cluster.visualize: visualize clustering result using multi-dimensional scaling

cmp.cluster: cluster compounds using a descriptor database

cmp.duplicated: quickly detect compound duplication in a descriptor database

cmp.parse: Parse an SDF file and compute descriptors for all compounds

cmp.parse1: Parsing an SDF file and calculate the descriptor for one...

cmp.search: Search a descriptor database for compounds similar to query...

cmp.similarity: Compute similarity between two compounds using their...

conMA: Bond Matrices

connections: Database Connections

datablock: Return data block

datablock2ma: SDF data blocks to matrix

db.explain: Explain an atom-pair descriptor or an array of atom-pair...

db.subset: Subset a descriptor database and return a sub-database for...

dbTransaction: DB Transaction

desc2fp: Fingerprints from descriptor vectors

draw_sdf: draw_sdf

exactMassOB: Exact Mass (Monoisotopic Mass)

ExtSDF-class: Class "ExtSDF"

findCompounds: Find Compounds in Database

findCompoundsByName: Find compound by name

fingerprintOB: Fingerprints from OpenBabel

fold: Fold

foldCount: foldCount

fp2bit: Convert base 64 fingerprints to binary

FP-class: Class '"FP"'

FPset-class: Class '"FPset"'

fpSim: Fingerprint Search

fptype: fptype

fromNNMatrix: From Nearest Neighbor Matrix

genAPDescriptors: Generate AP Descriptors

generate3DCoords: Generate 3D Coords

genParameters: Generate Parameters

getAllCompoundIds: Get ALl Compound Ids

getCompoundFeatures: Get Compound Features

getCompoundNames: Get Compound Names

getCompounds: Get Compounds From Database

getIds: Import Compounds from PubChem

grepSDFset: String search in 'SDFset'

groups: Enumeration of Functional Groups and Atom Neighbors

header: Return header block

initDb: Iinitialize SQL Database

jarvisPatrick: Jarvis-Patrick Clustering

jarvisPatrick_c: Jarvis Patrick Clustering in C code

jobToken-class: Class '"jobToken"'

launchCMTool: Launch a Tool on ChemMine Tools

listCMTools: List all available ChemMine Tools

listFeatures: List Features

loadSdf: Load SDF and SMILES Data

makeUnique: Uniquify CMP names

maximallyDissimilar: Maximally Dissimilar

nearestNeighbors: Nearest Neighbors

numBits: numBits

obmol: obmol

parBatchByIndex: Parallel Batch By Index

plotStruc: Plot compound structures

propOB: Properties from OpenBabel

pubchemFPencoding: Enncoding of PubChem Fingerprints

read.AP: Read Atom Pair/Fingerprint Strings

read.SDFindex: Extract Molecules from SD File by Line Index

read.SDFset: SD file to 'SDFset'

read.SDFstr: SD file to 'SDFstr'

read.SMIset: SMILES file to 'SMIset'

regenerateCoords: Re-generate 2D Coordinates

result: Obtain the resulting output data from a ChemMine Tools Job

rings: Ring and Aromaticity Perception

sdf2ap: Atom pair library

SDF2apcmp: 'SDF' to 'list' for AP generation

sdf2list: 'SDF' to 'list'

sdf2smiles: 'SDFset' to 'character' Convert 'SDFset' to SMILES...

sdf2str: 'SDF' to 'SDFstr'

SDF-class: Class "SDF"

sdfid: Return SDF compound IDs

sdfsample: SD file in 'SDFset' object

SDFset2list: 'SDFset' to 'list'

SDFset2SDF: 'SDFset' to list with many 'SDF'

SDFset-class: Class "SDFset"

sdfstr2list: 'SDFstr' to 'list'

SDFstr-class: Class "SDFstr"

sdfStream: Streaming through large SD files

sdf.subset: Subset a SDF and return SDF segements for selected compounds

sdf.visualize: Visualize an SDFset online using ChemMine Tools

searchSim: PubChem Similarity (Fingerprint) Search

searchString: PubChem Similarity (Fingerprint) SMILES Search

selectInBatches: Select in Batches

setPriorities: Set Priorities

smartsSearchOB: SMARTS Search OB

SMI-class: Class '"SMI"'

smiles2sdf: Convert SMILES ('character') to 'SDFset'

smisample: SMILES file in 'SMIset' object

SMIset-class: Class '"SMIset"'

status: Get Status of a ChemMine Tools Job

toolDetails: Detailed instructions for each ChemMine Tools web tool

trimNeighbors: Trim Neighbors

validSDF: Validity check of SDFset

view: Viewing of complex objects

write.SDF: SDF export function

write.SDFsplit: SDF split function

write.SMI: SMI export function

Functions

addDescriptorType Man page
addNewFeatures Man page
ap Man page
ap,AP-method Man page
ap,APset-method Man page
AP-class Man page
apfp Man page
ap-methods Man page
apset Man page
apset2descdb Man page
APset-class Man page
[<-,APset-method Man page
[,APset-method Man page
[[<-,APset-method Man page
[[,APset-method Man page
as.character,FP-method Man page
as.character,FPset-method Man page
as.character,SMI-method Man page
as.character,SMIset-method Man page
as.matrix,FPset-method Man page
as.numeric,FP-method Man page
as.vector,FP-method Man page
atomblock Man page
atomblock<- Man page
atomblock-methods Man page
atomblock,SDF-method Man page
atomblock<-,SDFset-method Man page
atomblock,SDFset-method Man page
atomcount Man page
atomcountMA Man page
atomcount,SDF-method Man page
atomcount,SDFset-method Man page
atomprop Man page
atomsubset Man page
batchByIndex Man page
bondblock Man page
bondblock<- Man page
bondblock-methods Man page
bondblock,SDF-method Man page
bondblock<-,SDFset-method Man page
bondblock,SDFset-method Man page
bonds Man page
browseJob Man page
bufferLines Man page
bufferResultSet Man page
byCluster Man page
canonicalize Man page
canonicalNumbering Man page
c,APset-method Man page
c,FP-method Man page
c,FPset-method Man page
cid Man page
cid<- Man page
cid<-,APset-method Man page
cid,APset-method Man page
cid<-,FPset-method Man page
cid,FPset-method Man page
cid<-,SDFset-method Man page
cid,SDFset-method Man page
cid<-,SMIset-method Man page
cid,SMIset-method Man page
cluster.sizestat Man page
cluster.visualize Man page
cmp.cluster Man page
cmp.duplicated Man page
cmp.parse Man page
cmp.parse1 Man page
cmp.search Man page
cmp.similarity Man page
coerce,APset,AP-method Man page
coerce,APset,list-method Man page
coerce,character,FPset-method Man page
coerce,character,SDF-method Man page
coerce,character,SDFstr-method Man page
coerce,character,SMI-method Man page
coerce,character,SMIset-method Man page
coerce,FPset,FP-method Man page
coerce,FPset,FP-method Man page
coerce,list,APset-method Man page
coerce,list,SDF-method Man page
coerce,list,SDFset-method Man page
coerce,list,SDFstr-method Man page
coerce,list,SMIset-method Man page
coerce,matrix,FPset-method Man page
coerce,numeric,FP-method Man page
coerce,SDF,character-method Man page
coerce,SDF,list-method Man page
coerce,SDF,SDFset-method Man page
coerce,SDF,SDFstr-method Man page
coerce,SDFset,list-method Man page
coerce,SDFset,SDF-method Man page
coerce,SDFset,SDFstr-method Man page
coerce,SDFstr,list-method Man page
coerce,SDFstr,SDFset-method Man page
coerce,SMIset,SMI-method Man page
conMA Man page
c,SDFset-method Man page
c,SMIset-method Man page
datablock Man page
datablock<- Man page
datablock2ma Man page
datablock-methods Man page
datablock,SDF-method Man page
datablock<-,SDFset-method Man page
datablock,SDFset-method Man page
datablocktag Man page
datablocktag,SDF-method Man page
datablocktag,SDFset-method Man page
db.explain Man page
db.subset Man page
dbTransaction Man page
desc2fp Man page
draw_sdf Man page
DrugBank Man page
DUD Man page
exactMassOB Man page
ExtSDF-class Man page
findCompounds Man page
findCompoundsByName Man page
fingerprintOB Man page
fold Man page
foldCount Man page
foldCount,FP-method Man page
foldCount,FPset-method Man page
fold,FP-method Man page
fold,FPset-method Man page
forestSizePriorities Man page
fp2bit Man page
FP-class Man page
FPset-class Man page
[<-,FPset-method Man page
[,FPset-method Man page
[[,FPset-method Man page
fpSim Man page
fptype Man page
fptype,FP-method Man page
fptype,FPset-method Man page
fromNNMatrix Man page
genAPDescriptors Man page
generate3DCoords Man page
genParameters Man page
getAllCompoundIds Man page
getAtomAttr,ExtSDF-method Man page
getBondAttr,ExtSDF-method Man page
getCompoundFeatures Man page
getCompoundNames Man page
getCompounds Man page
getIds Man page
grepSDFset Man page
groups Man page
header Man page
header<- Man page
header-methods Man page
header,SDF-method Man page
header<-,SDFset-method Man page
header,SDFset-method Man page
initDb Man page
jarvisPatrick Man page
jarvisPatrick_c Man page
jobToken-class Man page
launchCMTool Man page
length,APset-method Man page
length,FPset-method Man page
length,SDFset-method Man page
length,SDFstr-method Man page
length,SMIset-method Man page
listCMTools Man page
listFeatures Man page
loadSdf Man page
loadSmiles Man page
makeUnique Man page
maximallyDissimilar Man page
MF Man page
MW Man page
nearestNeighbors Man page
numBits Man page
numBits,FP-method Man page
numBits,FPset-method Man page
obmol Man page
obmol-methods Man page
obmol,SDF-method Man page
obmol,SDFset-method Man page
parBatchByIndex Man page
plot Man page
plot,SDF-method Man page
plot,SDFset-method Man page
plotStruc Man page
propOB Man page
pubchemFPencoding Man page
randomPriorities Man page
read.AP Man page
read.SDFindex Man page
read.SDFset Man page
read.SDFstr Man page
read.SMIset Man page
regenerateCoords Man page
result Man page
rings Man page
sdf2ap Man page
SDF2apcmp Man page
sdf2list Man page
sdf2list,SDF-method Man page
sdf2smiles Man page
sdf2smilesOB Man page
sdf2str Man page
sdf2str-methods Man page
sdf2str,SDF-method Man page
SDF-class Man page
sdfid Man page
sdfid,SDF-method Man page
sdfid,SDFset-method Man page
[<-,SDF-method Man page
[,SDF-method Man page
[[<-,SDF-method Man page
[[,SDF-method Man page
sdfsample Man page
SDFset Man page
SDFset2list Man page
SDFset2list-methods Man page
SDFset2list,SDFset-method Man page
SDFset2SDF Man page
SDFset2SDF<- Man page
SDFset2SDF-methods Man page
SDFset2SDF<-,SDFset-method Man page
SDFset2SDF,SDFset-method Man page
SDFset-class Man page
[<-,SDFset-method Man page
[,SDFset-method Man page
[[<-,SDFset-method Man page
[[,SDFset-method Man page
sdfstr2list Man page
sdfstr2list<- Man page
sdfstr2list-methods Man page
sdfstr2list<-,SDFstr-method Man page
sdfstr2list,SDFstr-method Man page
SDFstr-class Man page
sdfStream Man page
[<-,SDFstr-method Man page
[,SDFstr-method Man page
[[<-,SDFstr-method Man page
[[,SDFstr-method Man page
sdf.subset Man page
sdf.visualize Man page
searchSim Man page
searchString Man page
selectInBatches Man page
setPriorities Man page
show,AP-method Man page
show,APset-method Man page
show,ExtSDF-method Man page
show,FP-method Man page
show,FPset-method Man page
show,jobToken-method Man page
show,SDF-method Man page
show,SDFset-method Man page
show,SDFstr-method Man page
show,SMI-method Man page
show,SMIset-method Man page
smartsSearchOB Man page
SMI-class Man page
smiles2sdf Man page
smiles2sdfOB Man page
smisample Man page
SMIset-class Man page
[<-,SMIset-method Man page
[,SMIset-method Man page
[[,SMIset-method Man page
splitNumChar Man page
status Man page
toolDetails Man page
trimNeighbors Man page
validSDF Man page
view Man page
view,APset-method Man page
view,FPset-method Man page
view-methods Man page
view,SDFset-method Man page
view,SMIset-method Man page
write.SDF Man page
write.SDFsplit Man page
write.SMI Man page

Files

DESCRIPTION
NAMESPACE
R
R/AllClasses.R R/ChemmineR.R R/chemmine_tools.R R/cluster.R R/compound_db.R R/draw_sdf.R R/postgresql.R R/pvalue.R R/sim.R
README
README.md
build
build/vignette.rds
data
data/apfp.rda
data/apset.rda
data/atomprop.rda
data/atomprop.txt
data/pubchemFPencoding.rda
data/sdfsample.rda
data/smisample.rda
inst
inst/CITATION
inst/NEWS.Rd
inst/doc
inst/doc/ChemmineR.R
inst/doc/ChemmineR.Rmd
inst/doc/ChemmineR.html
inst/schema
inst/schema/compounds.RPostgreSQL
inst/schema/compounds.SQLite
inst/unitTests
inst/unitTests/sample.mol
inst/unitTests/sample.sdf
inst/unitTests/singleMolecule.sdf
inst/unitTests/test_classes.R inst/unitTests/test_clustering.R inst/unitTests/test_db.R inst/unitTests/test_general.R
man
man/AP-class.Rd man/APset-class.Rd man/ExtSDF-class.Rd man/FP-class.Rd man/FPset-class.Rd man/SDF-class.Rd man/SDF2apcmp.Rd man/SDFset-class.Rd man/SDFset2SDF.Rd man/SDFset2list.Rd man/SDFstr-class.Rd man/SMI-class.Rd man/SMIset-class.Rd man/addDescriptorType.Rd man/addNewFeatures.Rd man/ap.Rd man/apfp.Rd man/apset.Rd man/apset2descdb.Rd man/atomblock.Rd man/atomcount.Rd man/atomprop.Rd man/atomsubset.Rd man/batchByIndex.Rd man/bondblock.Rd man/bonds.Rd man/browseJob.Rd man/bufferLines.Rd man/bufferResultSet.Rd man/byCluster.Rd man/canonicalNumbering.Rd man/canonicalize.Rd man/cid.Rd man/cluster.sizestat.Rd man/cluster.visualize.Rd man/cmp.cluster.Rd man/cmp.duplicated.Rd man/cmp.parse.Rd man/cmp.parse1.Rd man/cmp.search.Rd man/cmp.similarity.Rd man/conMA.Rd man/connections.Rd man/datablock.Rd man/datablock2ma.Rd man/db.explain.Rd man/db.subset.Rd man/dbTransaction.Rd man/desc2fp.Rd man/draw_sdf.Rd man/exactMassOB.Rd man/findCompounds.Rd man/findCompoundsByName.Rd man/fingerprintOB.Rd man/fold.Rd man/foldCount.Rd man/fp2bit.Rd man/fpSim.Rd man/fptype.Rd man/fromNNMatrix.Rd man/genAPDescriptors.Rd man/genParameters.Rd man/generate3DCoords.Rd man/getAllCompoundIds.Rd man/getCompoundFeatures.Rd man/getCompoundNames.Rd man/getCompounds.Rd man/getIds.Rd man/grepSDFset.Rd man/groups.Rd man/header.Rd man/initDb.Rd man/jarvisPatrick.Rd man/jarvisPatrick_c.Rd man/jobToken-class.Rd man/launchCMTool.Rd man/listCMTools.Rd man/listFeatures.Rd man/loadSdf.Rd man/makeUnique.Rd man/maximallyDissimilar.Rd man/nearestNeighbors.Rd man/numBits.Rd man/obmol.Rd man/parBatchByIndex.Rd man/plotStruc.Rd man/propOB.Rd man/pubchemFPencoding.Rd man/read.AP.Rd man/read.SDFindex.Rd man/read.SDFset.Rd man/read.SDFstr.Rd man/read.SMIset.Rd man/regenerateCoords.Rd man/result.Rd man/rings.Rd man/sdf.subset.Rd man/sdf.visualize.Rd man/sdf2ap.Rd man/sdf2list.Rd man/sdf2smiles.Rd man/sdf2str.Rd man/sdfStream.Rd man/sdfid.Rd man/sdfsample.Rd man/sdfstr2list.Rd man/searchSim.Rd man/searchString.Rd man/selectInBatches.Rd man/setPriorities.Rd man/smartsSearchOB.Rd man/smiles2sdf.Rd man/smisample.Rd man/status.Rd man/toolDetails.Rd man/trimNeighbors.Rd man/validSDF.Rd man/view.Rd man/write.SDF.Rd man/write.SDFsplit.Rd man/write.SMI.Rd
profiling
profiling/test_fpSim.R profiling/test_parsing.R
runSwig.sh
src
src/DisjointSets.cpp
src/DisjointSets.h
src/Makevars
src/cluster.cc
src/cstrsplit.cc
src/debug.h
src/desc.cc
src/desc.h
src/fingerprints.cc
src/formats.cc
src/molecule.cc
src/molecule.h
src/r_wrap.cc
src/script.cc
src/script.h
src/similarity.cc
swig.i
tests
tests/runTests.R
vignettes
vignettes/ChemmineR.Rmd
vignettes/ChemmineR.Rmd_bootstrap
vignettes/ChemmineR.Rnw.orig
vignettes/ChemmineR_cache
vignettes/ChemmineR_cache/html
vignettes/ChemmineR_cache/html/__packages
vignettes/ChemmineR_cache/html/ap_dist_matrix_08c23d01350120cdb68ebc7f59dca079.RData
vignettes/ChemmineR_cache/html/ap_dist_matrix_08c23d01350120cdb68ebc7f59dca079.rdb
vignettes/ChemmineR_cache/html/ap_dist_matrix_08c23d01350120cdb68ebc7f59dca079.rdx
vignettes/ChemmineR_cache/html/binningClusterWWW_e9dedc55d1334a82d774fa1881be32c1.RData
vignettes/ChemmineR_cache/html/binningClusterWWW_e9dedc55d1334a82d774fa1881be32c1.rdb
vignettes/ChemmineR_cache/html/binningClusterWWW_e9dedc55d1334a82d774fa1881be32c1.rdx
vignettes/ChemmineR_cache/html/boxplot_3e7bb475e85e3bb60e093a969e967c24.RData
vignettes/ChemmineR_cache/html/boxplot_3e7bb475e85e3bb60e093a969e967c24.rdb
vignettes/ChemmineR_cache/html/boxplot_3e7bb475e85e3bb60e093a969e967c24.rdx
vignettes/ChemmineR_cache/html/contable_14c31a95a8e0af066107050ebe7f5a08.RData
vignettes/ChemmineR_cache/html/contable_14c31a95a8e0af066107050ebe7f5a08.rdb
vignettes/ChemmineR_cache/html/contable_14c31a95a8e0af066107050ebe7f5a08.rdx
vignettes/ChemmineR_cache/html/duplicates_82e9ff870b5cd9ffd7c48dcd71407de1.RData
vignettes/ChemmineR_cache/html/duplicates_82e9ff870b5cd9ffd7c48dcd71407de1.rdb
vignettes/ChemmineR_cache/html/duplicates_82e9ff870b5cd9ffd7c48dcd71407de1.rdx
vignettes/ChemmineR_cache/html/fingerprintSearchCMT_e1250cec1b33de05997004d4f16614fa.RData
vignettes/ChemmineR_cache/html/fingerprintSearchCMT_e1250cec1b33de05997004d4f16614fa.rdb
vignettes/ChemmineR_cache/html/fingerprintSearchCMT_e1250cec1b33de05997004d4f16614fa.rdx
vignettes/ChemmineR_cache/html/fp_hclust_382a97b88d4caae4eb45f73899474e1a.RData
vignettes/ChemmineR_cache/html/fp_hclust_382a97b88d4caae4eb45f73899474e1a.rdb
vignettes/ChemmineR_cache/html/fp_hclust_382a97b88d4caae4eb45f73899474e1a.rdx
vignettes/ChemmineR_cache/html/getIds_b73194a992f0581e3eea2636bff437dc.RData
vignettes/ChemmineR_cache/html/getIds_b73194a992f0581e3eea2636bff437dc.rdb
vignettes/ChemmineR_cache/html/getIds_b73194a992f0581e3eea2636bff437dc.rdx
vignettes/ChemmineR_cache/html/hclust_898157d51633b8dbf2311c6b0918d4ee.RData
vignettes/ChemmineR_cache/html/hclust_898157d51633b8dbf2311c6b0918d4ee.rdb
vignettes/ChemmineR_cache/html/hclust_898157d51633b8dbf2311c6b0918d4ee.rdx
vignettes/ChemmineR_cache/html/heatmap_048d302e841cf9f58d4f5901fc61d059.RData
vignettes/ChemmineR_cache/html/heatmap_048d302e841cf9f58d4f5901fc61d059.rdb
vignettes/ChemmineR_cache/html/heatmap_048d302e841cf9f58d4f5901fc61d059.rdx
vignettes/ChemmineR_cache/html/launchCMTool_bb4cc8a1b2993b63af7362aae854d15c.RData
vignettes/ChemmineR_cache/html/launchCMTool_bb4cc8a1b2993b63af7362aae854d15c.rdb
vignettes/ChemmineR_cache/html/launchCMTool_bb4cc8a1b2993b63af7362aae854d15c.rdx
vignettes/ChemmineR_cache/html/listCMTools_a07c66c1020bd4878bb801cc6e40b005.RData
vignettes/ChemmineR_cache/html/listCMTools_a07c66c1020bd4878bb801cc6e40b005.rdb
vignettes/ChemmineR_cache/html/listCMTools_a07c66c1020bd4878bb801cc6e40b005.rdx
vignettes/ChemmineR_cache/html/mds_scatter_3cdf9723ee1a1433ef8432457dfcb58c.RData
vignettes/ChemmineR_cache/html/mds_scatter_3cdf9723ee1a1433ef8432457dfcb58c.rdb
vignettes/ChemmineR_cache/html/mds_scatter_3cdf9723ee1a1433ef8432457dfcb58c.rdx
vignettes/ChemmineR_cache/html/obDescriptorsCMT_43001ed2d6bf6fde0dfee8721b4e33a1.RData
vignettes/ChemmineR_cache/html/obDescriptorsCMT_43001ed2d6bf6fde0dfee8721b4e33a1.rdb
vignettes/ChemmineR_cache/html/obDescriptorsCMT_43001ed2d6bf6fde0dfee8721b4e33a1.rdx
vignettes/ChemmineR_cache/html/obDescriptorsWWW_cc9e79294516c1d2df4fdff7a3cf78db.RData
vignettes/ChemmineR_cache/html/obDescriptorsWWW_cc9e79294516c1d2df4fdff7a3cf78db.rdb
vignettes/ChemmineR_cache/html/obDescriptorsWWW_cc9e79294516c1d2df4fdff7a3cf78db.rdx
vignettes/ChemmineR_cache/html/plotmcs_45720b4daf45973336a4e375cd07e3f3.RData
vignettes/ChemmineR_cache/html/plotmcs_45720b4daf45973336a4e375cd07e3f3.rdb
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