43605c9aa91e141fa9e6470f79d84e42 *DESCRIPTION
e73ebeac3e046a31241cb4bd6779ea1a *NAMESPACE
d2d481aea08633d4056bdd5017ff83b9 *R/getMoleculeNamesFromSDF.R
91e152aaab21f985514c5aa250eaf91a *R/roxygen.R
a96a934f2bce3991da1d429c37f77293 *R/sd2gram.R
6c598ae85607f25ee6f12f07dbdeb686 *R/sd2gram3Dpharma.R
842ba3047304f7d694621158b024aff6 *R/sd2gram3Dspectrum.R
2f1b3c3340b31b2f657e5da3f142fdc8 *R/sd2gramSpectrum.R
412d2efbb64692f3cd627b88a14ba5ca *R/sd2gramSubtree.R
f2c435500698770b9a25b9970a962bd1 *R/utility.R
3997c1215f663200f74bab04a17c07bd *R/zzz.R
d40ec9953145e204bcb1532c44983847 *cleanup
ecbc66c32df019ce815d6a45cb501637 *inst/chemcpp/data/elements.csv
910a8a13f75c0288f0e51a583538994c *inst/chemcpp/data/gramAtoms.ad5.dotproduct.csv
00b6a504292649b8f12f74201aac3864 *inst/chemcpp/data/gramAtoms.ad5.gaussian.csv
1dbf42a00243c299b46db6d750dedff0 *inst/chemcpp/data/gramAtoms.ad5.polynomial.csv
c72006b5500b875739d557e01434881c *inst/chemcpp/data/gramAtoms.binary.csv
809d3e01a6a882e45b84211e4ad14dc9 *inst/chemcpp/data/gramAtoms.cren.dotproduct.csv
a62b8adffc37792d5274d28263c21b58 *inst/chemcpp/data/gramAtoms.cren.gaussian.csv
3ddb67b4d60ff5bb6ccc03b7cd4a7ade *inst/chemcpp/data/gramAtoms.cren.polynomial.csv
254fe375af78ba4cbcf54a09e0e4727f *inst/chemcpp/data/gramAtoms.expert.csv
c72006b5500b875739d557e01434881c *inst/chemcpp/data/gramAtoms.kashima.csv
f9759d3a72c6f0b02bc5196016658a81 *inst/chemcpp/data/gramBonds.csv
97ca71b05a95d02bc1e1fa8adeefd5a6 *inst/chemcpp/data/gramKeggAtoms.binary.csv
97ca71b05a95d02bc1e1fa8adeefd5a6 *inst/chemcpp/data/gramKeggAtoms.kashima.csv
4e1277341f7b60f8a51c1f742961b453 *inst/chemcpp/data/keggatoms.csv
05c3a0ad6868bfe753ea16f4d726e096 *inst/chemcpp/data/toto.csv
12389d6e916c31860de11f7307fa0052 *inst/doc/Rchemcpp.Rnw
f5f26fc27937a82e56689e1310b7f352 *inst/doc/Rchemcpp.pdf
ccbbf71a568b366ce8edba14a75d534b *inst/sample_data/mutag.sdf
c430ccee38c9d76b00169553534f4c8e *inst/sample_data/mutag_small.sdf
a9a002baded008ebce832043fa042c5b *inst/sample_data/mutag_tiny.sdf
95755d415036c92f319a99877c8777ec *man/Rchemcpp-package.Rd
6232ddf336768444688f3d2d02469546 *man/Rcpp_Rmolecule-class.Rd
2da164eb17472fcd0bd25d8c2988eec8 *man/Rcpp_Rmoleculeset-class.Rd
c1dc98f30040c4435e147b6081959315 *man/createRMolecule.Rd
b3bab4b2cf6e22750c843714969dee39 *man/getMoleculeNamesFromSDF.Rd
aabf0858c212f891e4942d00433218ab *man/getMoleculePropertyFromSDF.Rd
06da300d17ef280261dba587053df624 *man/readRmoleculeset.Rd
29532489af4631bfe9532acb329a09ae *man/sd2gram.Rd
46c5673af3f20d594dcdd45a849a4387 *man/sd2gram3Dpharma.Rd
5012917ee62a8834f42449792e44d787 *man/sd2gram3Dspectrum.Rd
ebb927a9b00aa41383ec85d5bd4f3656 *man/sd2gramSpectrum.Rd
b19e9c6e0846b7f08bb02a8cd57906c2 *man/sd2gramSubtree.Rd
b36365455d1fbb9e2b0ba3fcf75f1cf8 *scripts/testing.R
29843dde6eecc6cfb9881846465ee954 *source_prep/Makefile
0b40f156c2f0a07ac7f62857f82c424b *source_prep/chemcpp_1.0.2_uintbug.diff
d96c3415568f57133f6e2b087c4df157 *source_prep/constant.cpp
e15c712da17a5318db1375e4d80244b2 *source_prep/constant.h.append
d61bfd9ca94766e14377079a57333028 *source_prep/del_chemcpp.sh
342ee82061a7b168fc3f32e637ad9d4e *source_prep/prep_chemcpp_1.0.2.sh
46fa8067d5b03f3446d212b6438b3359 *source_prep/strip_chemcpp_1.0.2.sh
0cde4fce4d4fbb479991a1bb533405e2 *src/Makevars
d3691b3f8a124fd0049f31a74cb999e3 *src/Relements.cpp
f2972e688b0429df08a19807bc840202 *src/Relements.h
4201502e73841e44c7826f61bf70a006 *src/Rmolecule.cpp
31a58c21482f688078f8a99ed831ead6 *src/Rmolecule.h
17aec3edb79bb6523af7642f702b2e00 *src/Rmoleculeset.cpp
fdc4ed5743f5a70101c9f95dd0e89412 *src/Rmoleculeset.h
9cd0941cd210fd764829a7c08148a043 *src/chemcpp/src/Makefile
e0f53e05b698d766b003df4d8896d68d *src/chemcpp/src/atom.cpp
43830fd089c0fec224e389a03e4b2060 *src/chemcpp/src/atom.h
029cdf74251de1fed290e3f73df34097 *src/chemcpp/src/bond.cpp
09bcd25e9ab6ee7fdf2fa4c6d68e0b3b *src/chemcpp/src/bond.h
49b9a8f11ab4c097f554390fe425bd51 *src/chemcpp/src/cerror.cpp
c83968888a6f8fa354767e3647a9a74e *src/chemcpp/src/cerror.h
8d90e1980a0c566d4ff950bb98f84004 *src/chemcpp/src/chemcpp.cpp
d96c3415568f57133f6e2b087c4df157 *src/chemcpp/src/constant.cpp
2d6fd024e472dfd7385fce9840856db7 *src/chemcpp/src/constant.h
4069f6058e848e5d6e01d654aa3f013b *src/chemcpp/src/datacontainer.cpp
7831dee0d6fb84c28adacdb552cc7897 *src/chemcpp/src/datacontainer.h
eaaaa5f9268a3dbd067c90b0c98565d6 *src/chemcpp/src/descriptor.cpp
31e6a3d95f1e42b8425b3e5dc344b2bc *src/chemcpp/src/descriptor.h
a475ebc1cc624a9dde6c1769d39b6bda *src/chemcpp/src/elements.cpp
cba40c6ae9caf7dd0bed9bd5eec7f49f *src/chemcpp/src/elements.h
c3ae21c1d8630ae7ec544d93f2c8315f *src/chemcpp/src/jlpioutils.cpp
7195e4349e097d33d2f2082709e0048f *src/chemcpp/src/jlpioutils.h
b77d85910842de80d4f3188773bea328 *src/chemcpp/src/kcfmolecule.cpp
ba16ea81854d58ea79f790475a69d1ba *src/chemcpp/src/kcfmolecule.h
e17a88a50af153c5cf8df74d4ec0cf07 *src/chemcpp/src/molecule.cpp
89b41d3c99a6ea93ae7bbf7c8db08e62 *src/chemcpp/src/molecule.h
8e58baeff1129c5226f4a150a8b5e7f4 *src/chemcpp/src/moleculeset.cpp
106bdae9818f67de717f33b63a9c0edf *src/chemcpp/src/moleculeset.h
f0ebc9a1246298a2dc8fcde6ad714aaa *src/chemcpp/src/moleculeutils.cpp
64e4c453512aff29c16061a7b51f79f3 *src/chemcpp/src/moleculeutils.h
dad1a604f60df2aab1bb55e17a168d57 *src/chemcpp/src/node.cpp
0f3becbd3d88efecad68c279253c6894 *src/chemcpp/src/node.h
68a90658e16b01a0f1a077ca5acc116b *src/chemcpp/src/ring.cpp
18f994edbc7ad65da2752638a36b63b2 *src/chemcpp/src/ring.h
d4a31e68f99e94d7b8bedb9d08fc9f50 *src/chemcpp/src/stringutils.cpp
e0ae51f7d0218e24f4fae9696376efc6 *src/chemcpp/src/stringutils.h
a34e54413389de69367612f8ccdbe43d *src/spectrum3Dhelper.cpp
94875d184506114c99ed9543c0705a4f *src/spectrum3Dhelper.h
2bd0c79861a09890d30bd2c534bd713c *src/spectrumhelper.cpp
c90b60e556e318b8a84b27db3e768636 *src/spectrumhelper.h
333658de0528783b953db3b2ab298e76 *src/subtreehelper.cpp
d806866775412c192eaa28254be10810 *src/subtreehelper.h
12389d6e916c31860de11f7307fa0052 *vignettes/Rchemcpp.Rnw
0ee0d701f61a0631126fa8837ef470cc *vignettes/bioinf-article.txi
796c822a42721e608226ad8b86954533 *vignettes/bioinf-bar.png
23125e2328ab7a57b9719b94f9c15101 *vignettes/bioinf.cls
cc57838b6f2349aad89a02d580616584 *vignettes/literature.bib
422b02faf00a676c819b13b81ec67e99 *vignettes/natbib.bst
adbbf2c54998cc55da9dcaeb7647ec94 *vignettes/natbib.sty
