7332a1f2d3450d89eaafdb6eff278e8b *DESCRIPTION
37452967105196022ff09c29c0ab6bbb *NAMESPACE
173e2513568eaab0404ea26475d5e922 *R/AllClasses.R
167cdea032e8e0ee25bb23134c7efede *R/ChemmineR.R
c2f01c389f01df08b50e12d0e3e30e12 *R/chemmine_tools.R
f02fa1cff7b62b850cb774dcd642e1eb *R/cluster.R
309cd578dcc2323ffaac149711f68862 *R/compound_db.R
6eebc96aefed74f02f62ea04aae0d62c *R/draw_sdf.R
fc77257a8727ecb6f0d86b656a35bebd *R/postgresql.R
99a13e9aecbb154f0ffe2fbdc53dc247 *R/pubchem_calls.R
81c967069bc62b39c73473f4fef8672a *R/pvalue.R
d55b5b5be9f6c8bf50b2fe9666f4f9ae *R/sim.R
7480d358c98626a8aa9728c80ba4d8aa *README
f24c74503107ac7f6495b10bbbb1cea5 *README.md
d22dc2ee3d47f97fd9aa65f234303eaa *build/vignette.rds
2c69419aa22afcce206384e0ae399834 *data/apfp.rda
a6c88c264281e868a4e7e417bcb986cb *data/apset.rda
9d31251d8e96731789c746a6787ef4bf *data/atomprop.rda
3bae217efd5ca40cd91bb05fe1cd9735 *data/atomprop.txt
d43e09649be811f12b89de5e11ed1a1c *data/pubchemFPencoding.rda
da4d64e353597083423bf252211c7557 *data/sdfsample.rda
e6312ab5ccda91695fc5518a59148ac6 *data/smisample.rda
1c36bc99b6fa0000f11dabd07a1db1b4 *inst/CITATION
6b2c8ac4af1230e00ff70f893847595e *inst/NEWS.Rd
173fc94afbbca239472058834393dd4c *inst/doc/ChemmineR.R
826798fb55177c251d0767f879912783 *inst/doc/ChemmineR.Rmd
16873f8265bcf4c4f1074c8a6d258c0a *inst/doc/ChemmineR.html
27509a6a1c9c5c980f15119b89b0427b *inst/schema/compounds.RPostgreSQL
292e19cbcb87745c903ae4f286b9b6be *inst/schema/compounds.SQLite
a74cd516ab1bd56fb6fe01377dc5d909 *inst/unitTests/sample.mol
829cbd2333762a59177dc9554ae26262 *inst/unitTests/sample.sdf
00eb409f767fb1f97e92bb91a779032f *inst/unitTests/singleMolecule.sdf
14f5bdc975d012cf8502a84798524612 *inst/unitTests/test_classes.R
090a20bba90d53303cd86048f581699b *inst/unitTests/test_clustering.R
681d438fc813477bdd31b9497c3c0a24 *inst/unitTests/test_db.R
2494842c245ea7919d593c479e869412 *inst/unitTests/test_general.R
d0a63743e60431b62dda76563095fdc3 *inst/unitTests/test_ploting.R
dd30db6ee690d001f804a0e559bb2344 *man/AP-class.Rd
36f1055e8f8726f41e55916d09e841d0 *man/APset-class.Rd
39a11dac25e7b357550da5c600a23283 *man/ExtSDF-class.Rd
428b357df59cfec19a4367ccdc30ad1f *man/FP-class.Rd
e2b73b0718da93904839c1839dd09f0f *man/FPset-class.Rd
fe65a0add4558bd3549de93a337abd81 *man/SDF-class.Rd
542e9a90bb764563448a73e6da029c5a *man/SDF2apcmp.Rd
949361dbe5dd92cc7be95fbcfbe9431b *man/SDFDataTable.Rd
57e47c4fb5378d5093bd2f486720124e *man/SDFset-class.Rd
98f23422052feca7a312bbf1e9650c3a *man/SDFset2SDF.Rd
8efdefe831b7e72b39beeb621f5c4116 *man/SDFset2list.Rd
f4baf349e163991d02ba8431c0c2721f *man/SDFstr-class.Rd
3f94da26e0f55d31e8b6e25453b94c76 *man/SMI-class.Rd
59fdfa82312c91124e5982282a4167b1 *man/SMIset-class.Rd
d3a5cdf7518550bbdd28f487c21cdf68 *man/addDescriptorType.Rd
1ada79caff0045f8751cd7f6c6f6cfb4 *man/addNewFeatures.Rd
516525a3b6f4be023d07648544f7768d *man/ap.Rd
2454c65f6ac6776f0b2fafae68929b95 *man/apfp.Rd
c14132b1f87daad39d29f9784ff9a1a6 *man/apset.Rd
5756e82c57cc29f4561a1b7b586b8f1e *man/apset2descdb.Rd
484a1668324bd1c97ac677ecac2e3eda *man/atomblock.Rd
2a0f652a7e86f537caabe979c2479160 *man/atomcount.Rd
89320f86c3934ab0dd776bc7f7fedc3e *man/atomprop.Rd
7b503d3464590723f3f2acaed8c38ea9 *man/atomsubset.Rd
4d119eacd59b2ad66d566cd72eab8412 *man/batchByIndex.Rd
241969d4e65d3154b56e49e65a0d3db9 *man/bondblock.Rd
8eea686d3f2b98e2af711262d997af27 *man/bonds.Rd
84f957b0ddbe1887f08a3403f7940486 *man/browseJob.Rd
7e11efd05f806f49393b12eb32bc50a5 *man/bufferLines.Rd
fbd4eaddb2f32ecafe70a8ed352e8892 *man/bufferResultSet.Rd
646c5d7b08736982f2a80d49c6251784 *man/byCluster.Rd
ac36c8bc4ed376f90c57939079394331 *man/canonicalNumbering.Rd
f85054db8ed0cac680e8e58411442545 *man/canonicalize.Rd
c9cf22e19287ac508580c22542c051de *man/cid.Rd
c8835aaaf8c4bf02d12817b15943f53a *man/cluster.sizestat.Rd
39b65846b8753cedbedebee8923b2728 *man/cluster.visualize.Rd
d49400f3e6c2b88221c2fafe9dfd96f1 *man/cmp.cluster.Rd
13394f29b026071907730a20d2e9b313 *man/cmp.duplicated.Rd
8a4ecf55fe8bf7bef6405b9599ad45b6 *man/cmp.parse.Rd
349bf4da80b0ccf63486c8105dd2067f *man/cmp.parse1.Rd
d0596a06b0066c4c08b5ccc1cdf8816c *man/cmp.search.Rd
a7a6576d2ae333be305e556c9747a524 *man/cmp.similarity.Rd
c6536b850fb2419d29a9be120326cfaf *man/conMA.Rd
e61139135cc7e64bbfa0e5ad8b73bf35 *man/connections.Rd
70195a2dbbfd771cdfc3b24aecc26e58 *man/datablock.Rd
f706915819e8ff1cd42fd43539772ab7 *man/datablock2ma.Rd
ecc4bc6be0d7f926e30de30cda40c5cb *man/db.explain.Rd
92bb10a73740476731d380b5d738dae7 *man/db.subset.Rd
2ab8d0ce566c1ff142ef8ad626bc9199 *man/dbTransaction.Rd
7f04ad9781100f7a1670e15cb9c68c8d *man/desc2fp.Rd
fa2d4c7e818eecbd516a4fa03ea0c488 *man/draw_sdf.Rd
0331f396cf3315545c0dff9b592c3ccd *man/exactMassOB.Rd
deef56134915141047655b6718426d73 *man/findCompounds.Rd
b227bb8040170f530d25f1dd6c471ae5 *man/findCompoundsByName.Rd
588f0ab59b6708507203d5c1a62f2cde *man/fingerprintOB.Rd
379a6107d6d8cdfd92dc7035f2fb825d *man/fold.Rd
bf5dbd37385624fa19af22b00945e8ae *man/foldCount.Rd
75d08c3550545b4f5b8bf327ebee4499 *man/fp2bit.Rd
86fc4e5a6e6323be43f79b7b60b8d904 *man/fpSim.Rd
5e5249fdc41ffbf728fd6421a106d0f2 *man/fptype.Rd
b629042fb2e8e46ee39a46b4bcce5ace *man/fromNNMatrix.Rd
f49aef7cf9e3864fb5b8bd36be3cb481 *man/genAPDescriptors.Rd
9a8c170a7d998ee5ccbd07b71c2a9670 *man/genParameters.Rd
814fb5119a5e22f89d0fe1e601684356 *man/generate3DCoords.Rd
54e57d0a74e8066c0a8195745631d0c0 *man/getAllCompoundIds.Rd
b6c35b1549f00808c477a58fc25f21ba *man/getAtomAttr.Rd
32a52fe09a56f898909d9fed00ad8668 *man/getBondAttr.Rd
49bc1427f3b2ec877b17eb7556b1f136 *man/getCompoundFeatures.Rd
97e3fc3be8bd642b84d78bc7a225a2d4 *man/getCompoundNames.Rd
0d4866de261d3a3d8e5a61533118ef42 *man/getCompounds.Rd
a73c7bd10b40aa1ad4d4d922ffe01ae5 *man/getIds.Rd
270b3955fe1b68e2c30c4f2d8d30f8e1 *man/grepSDFset.Rd
ab48fd0cb509895854d7a653f3986efc *man/groups.Rd
4c57b4298dbd4764d47a159cd04fa9ec *man/header.Rd
c80f1cf0dd837d2152ab0eb2a5c7f07c *man/initDb.Rd
ef8ba9f8136800c0dda4e9cbbfe1a76a *man/jarvisPatrick.Rd
6e0491f5c8b50cf1ba0a398588a92289 *man/jarvisPatrick_c.Rd
f3ac5afe82ff0b88ec72b1b5db51da77 *man/jobToken-class.Rd
b0ae97598f10a1539c180660769599b1 *man/largestComponent.Rd
6262cd93c432cd85b5335ca9ec863c1c *man/launchCMTool.Rd
009208f1c98050189befc0395dffc5b1 *man/listCMTools.Rd
502929188a2c322b0b9a67d5f8ca80fc *man/listFeatures.Rd
38e7df9bb0469234e9050764470ce3ec *man/loadSdf.Rd
125992a0e521fca7f00ff28047e1b87f *man/makeUnique.Rd
af0b1fda9586276ad1095406aad9ef03 *man/maximallyDissimilar.Rd
bf8a9ca9273880c6e85bd3f9c9d97e8b *man/nearestNeighbors.Rd
bf6936ea7991104c14edb41675c0ede0 *man/numBits.Rd
cf97775f782291758c68b92331b0a7a8 *man/obmol.Rd
35b74ca7784e8d14cf342c9a5180f37f *man/openBabelPlot.Rd
810c56fec6104bd6b337eb7dc04a4dca *man/parBatchByIndex.Rd
062d7f77330e1e430260ca04523af9d1 *man/plotStruc.Rd
992b8e4bca992ca5748efd4201deca7b *man/propOB.Rd
3fa3d47d22468ef7a0274fc4e8a2c964 *man/pubchemCidToSDF.Rd
8a5fdafe768423ab37ef3ad197a23a08 *man/pubchemFPencoding.Rd
e626459b4bf4150948fed13548a045f8 *man/pubchemInchi2cid.Rd
6a7f1c0258d86c8f1ec484288a0156c3 *man/pubchemInchikey2sdf.Rd
ae987efc614e406e066f15e5995e762a *man/pubchemName2CID.Rd
a9c30b0d84fdf9a594fd0ebf987edd00 *man/pubchemSDFSearch.Rd
ce6c75ecb9425c06201e5b21f451677c *man/pubchemSmilesSearch.Rd
3382db40d6469d294c735693f46b2d94 *man/read.AP.Rd
422240716865ea328b6fc18c2dfeb436 *man/read.SDFindex.Rd
ff49e07c1999844e5fc8973908fd4af5 *man/read.SDFset.Rd
c876450f52bdc48e9e807006d88b9459 *man/read.SDFstr.Rd
eb669c96f58ba2fc60714ed8ef75ba63 *man/read.SMIset.Rd
4caf08af2cb7a7cd8bab81a51ea7005a *man/regenerateCoords.Rd
4e6a83a6696835d1df943bb501f39370 *man/result.Rd
05d9931ca6e3e63d08f05350d4d5f8c6 *man/rings.Rd
34b602651fad3eeea201db56de8c8c60 *man/sdf.subset.Rd
06da05550be594b6156423748042c7ee *man/sdf.visualize.Rd
077a050e5ca2ddb8df435acd62f0845f *man/sdf2ap.Rd
a06de61a623d2e51dc9c91308213b375 *man/sdf2list.Rd
5078dd3e0b5d823361a1dce659ebb388 *man/sdf2smiles.Rd
1eb64efae668c41905d141820d5d5794 *man/sdf2str.Rd
03b8791d67dbeab8d1aa77ecb3bc116d *man/sdfStream.Rd
f10f39603f5f3bfbc7c43ae1af75a0f4 *man/sdfid.Rd
5074831e0bcf61d65eacd89776a80aa8 *man/sdfsample.Rd
3e6d6d0a8a9c487b0ef9935919c47765 *man/sdfstr2list.Rd
2cbb5e04a2fea079ae777862233d3cca *man/searchSim.Rd
bbc68049460a86f508dc48b559d5af0e *man/searchString.Rd
e7f2c6ce38b7ff328721f3d633ad2bdf *man/selectInBatches.Rd
f9c4f862e8a227ec3a5007f0c1eca52b *man/setPriorities.Rd
cf6c5296e1dcab1fde5eef5936b66007 *man/smartsSearchOB.Rd
0030f787c77ec9e1e7cb8ff3dc50d58a *man/smiles2sdf.Rd
ad17f3b1d5c1dc4cbed97b15c149a124 *man/smisample.Rd
c87e494b915cc965f724e4792e3683bc *man/status.Rd
11cb567f52656bfe30755da88ec333ce *man/toolDetails.Rd
3c31f69f74a1d4fa989d115d44df38be *man/trimNeighbors.Rd
f39be30956d08a5f9652e26b27978f86 *man/validSDF.Rd
79289ce67e6133185f2f0bd82812ceca *man/view.Rd
b334664e53519743ea7062e9e4cb502b *man/write.SDF.Rd
0495f80d16904f8955ee93ba0c6d27d5 *man/write.SDFsplit.Rd
60ec0e5916cc2c9e3917687fc5719877 *man/write.SMI.Rd
912193d12bcf758d91a33aa9421b23ab *profiling/test_fpSim.R
18b382d20e9793396288a7c2c7b0610b *profiling/test_parsing.R
55946e7fc57e57047bfbc406a793531d *runSwig.sh
01f071dfc903580592ab12257a624e04 *src/DisjointSets.cpp
71ea9e34933cde3c617988251f8d8f4d *src/DisjointSets.h
2bbed35d4653e5aeb3fe96c28c0b4f68 *src/Makevars
f33528ac10ef30634ebed01143dd1f04 *src/cluster.cc
b9fc6ba4e34845784a0a1a87f8a0abf9 *src/cstrsplit.cc
9dc43e196d417f0c6653cce70f99021a *src/debug.h
3a1f730cad41c1e89656f83ac5cce530 *src/desc.cc
0de0c786ceec91bad6e94740fbcf6017 *src/desc.h
c5d4197d0d8f40654fc34f7fd076f523 *src/fingerprints.cc
bd44ac006d23e627e70a5234b18bb09c *src/formats.cc
272ad3f4ef1d90a65b2a00dc34a1133c *src/molecule.cc
9e956d0be958fe76cd751763e83a6418 *src/molecule.h
ea0a40d9efab76279e9437eccb89ab5c *src/r_wrap.cc
ee7582e6f626b96c9e2844169e9ccce0 *src/script.cc
9da91934a0806dc2d75c9a88a05d3348 *src/script.h
5bebb098d2ce2e5d281e11fc5edae34c *src/similarity.cc
0f23addabd54fe2ca95a09178bd9c3e0 *swig.i
1dbf8ca0fdf69f346c72c0f3d9f42dc3 *tests/runTests.R
826798fb55177c251d0767f879912783 *vignettes/ChemmineR.Rmd
17100e74251a5f758d928be7ab06a439 *vignettes/ChemmineR.Rmd_bootstrap
48b8147d1a949e9b436b93876d116bd5 *vignettes/ChemmineR.Rnw.orig
6107a6339342e91c5e97a21f7ad9f38a *vignettes/Makefile_bootstrap
c34dbde9d39b68e5b2804286c7e52896 *vignettes/bibtex.bib
0feb538bf315dfa34e8c1f191af6893b *vignettes/header.html
4d2faee369a2e506c60779bf3de639c5 *vignettes/html.template_bootstrap
6ecbf7ae16fb700dd746e4ffcd95476e *vignettes/launchCMTool.RData
b0b12e73a2045a5c3a5073e08a0e4ebf *vignettes/listCMTools.RData
45b116d89c9b11522df68fdaa68b72f2 *vignettes/overview.png
e62366998e03941e2a1d566a16e5786b *vignettes/references.bib
d88576fb4201df7b0b4cc5cebbf87740 *vignettes/toolDetails.RData
76dd14f71db5cc7571065a422be14cf3 *vignettes/visualizescreenshot-small.png
fdddaa9c7ca4d9e99f7b500ea781e44e *vignettes/visualizescreenshot.png
