678907401d7a03b0d2f63f8bdb231157 *DESCRIPTION
b7f47d67b305056ef1cda2348c70db4a *NAMESPACE
4a0c6155bfa30bc9675d94869250728f *R/getMoleculeNamesFromSDF.R
91e152aaab21f985514c5aa250eaf91a *R/roxygen.R
ddbb0f3005b6a66542601b87de4493a7 *R/sd2gram.R
2d968b76e3c631efac68f6549768f810 *R/sd2gram3Dpharma.R
a6a84868548d82b7f8408a772f8bbaa2 *R/sd2gram3Dspectrum.R
1dd9b19a0f792b833fd4b5a4868f0e50 *R/sd2gramSpectrum.R
41be92d1d572fdd6a632413ec4a967b4 *R/sd2gramSubtree.R
d8fb0be60a57a7bd5d27f26cbc75125c *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
9675b7d3ebcf8263e0a933e90b46c7ec *inst/doc/Rchemcpp.Rnw
b2c8044b607c2117bc136ae4f2fb7436 *inst/doc/Rchemcpp.pdf
ccbbf71a568b366ce8edba14a75d534b *inst/sample_data/mutag.sdf
c430ccee38c9d76b00169553534f4c8e *inst/sample_data/mutag_small.sdf
a9a002baded008ebce832043fa042c5b *inst/sample_data/mutag_tiny.sdf
4ea254d851d934a4c558458cfc26b0e3 *man/Rchemcpp-package.Rd
065de53edbc52ae4d0abe8910d9faee6 *man/Rcpp_Rmolecule-class.Rd
4c1af6d5bd5fd0e8ad9aa216d1c5c4da *man/Rcpp_Rmoleculeset-class.Rd
11a86bb51eb70d0cde8c9e9e78cfdd16 *man/createRMolecule.Rd
ebe4d41c6ef8df856f063404fcd5150e *man/getMoleculePropertyFromSDF.Rd
34d1cd3ce48d197d8d152891bf102dc0 *man/sd2gram.Rd
f0c2e38923ab1eac70baaa326cd58b45 *man/sd2gram3Dpharma.Rd
49748617ddce32c030a9159cb816809c *man/sd2gram3Dspectrum.Rd
e0b918a1144e3c164de4249efa3db806 *man/sd2gramSpectrum.Rd
134e9d698192f088fcdf171c772eece1 *man/sd2gramSubtree.Rd
fbd46253565ad66af8c4ecad402aa19e *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
ac1bc2147225bb93db5b56a26cfa9509 *src/Relements.h
b0d7b2234b3166e106a098906db876a6 *src/Rmolecule.cpp
17a4cb30a0a33b9e54466040c194111b *src/Rmolecule.h
e7e743b8702ce69a5c4460ee3f03c0b0 *src/Rmoleculeset.cpp
b5036f82141196cb6da9cc83e4de4f58 *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
03ea97ac72a71649d3fc1943d0a1c025 *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
aaf8e73ad6bf3d9e82a077a54243088e *src/chemcpp/src/stringutils.cpp
f07b2630e397f63740bef517175e89cb *src/chemcpp/src/stringutils.h
a34e54413389de69367612f8ccdbe43d *src/spectrum3Dhelper.cpp
d8fe47fb9409350e6e712ab2e94c0121 *src/spectrum3Dhelper.h
2bd0c79861a09890d30bd2c534bd713c *src/spectrumhelper.cpp
ac6724354e5e471e08d1560a1ce70ca0 *src/spectrumhelper.h
333658de0528783b953db3b2ab298e76 *src/subtreehelper.cpp
cb79877762e1c0e8720b852d63fe6143 *src/subtreehelper.h
9675b7d3ebcf8263e0a933e90b46c7ec *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
