blob: 356b2cca9ecefa988b9dd1bb6bd6625323c82672 (plain)

ofs	hex dump	ascii
0000	ca fe ba be 00 00 00 31 00 a9 0a 00 38 00 45 07 00 46 0a 00 02 00 45 0a 00 47 00 48 0a 00 47 00	.......1....8.E..F....E..G.H..G.
0020	49 09 00 33 00 4a 07 00 4b 0a 00 07 00 45 08 00 4c 0a 00 07 00 4d 08 00 4e 0a 00 07 00 4f 0a 00	I..3.J..K....E..L....M..N....O..
0040	50 00 51 0a 00 52 00 53 07 00 54 0a 00 0f 00 55 07 00 56 07 00 57 0a 00 12 00 58 0a 00 11 00 59	P.Q..R.S..T....U..V..W....X....Y
0060	0a 00 11 00 5a 07 00 5b 0a 00 16 00 5c 0a 00 16 00 5d 07 00 5e 0a 00 19 00 45 0a 00 16 00 5f 0a	....Z..[....\....]..^....E...._.
0080	00 02 00 60 09 00 52 00 61 08 00 62 09 00 33 00 63 0a 00 36 00 64 0a 00 07 00 65 08 00 66 08 00	...`..R.a..b..3.c..6.d....e..f..
00a0	67 0a 00 68 00 69 0a 00 11 00 6a 07 00 6b 0a 00 26 00 6c 08 00 6d 0a 00 6e 00 6f 08 00 70 0a 00	g..h.i....j..k..&.l..m..n.o..p..
00c0	6e 00 71 08 00 72 0a 00 33 00 73 08 00 74 08 00 75 08 00 76 08 00 77 08 00 78 07 00 79 0a 00 7a	n.q..r..3.s..t..u..v..w..x..y..z
00e0	00 7b 0a 00 50 00 7c 07 00 7d 0a 00 36 00 45 07 00 7e 01 00 06 6c 6f 67 67 65 72 01 00 1b 4c 6f	.{..P.|..}..6.E..~...logger...Lo
0100	72 67 2f 61 70 61 63 68 65 2f 6c 6f 67 34 6a 2f 43 61 74 65 67 6f 72 79 3b 01 00 09 70 72 65 64	rg/apache/log4j/Category;...pred
0120	69 63 74 6f 72 01 00 36 4c 6a 6f 65 6c 69 62 32 2f 61 6c 67 6f 2f 63 6f 6e 74 72 69 62 75 74 69	ictor..6Ljoelib2/algo/contributi
0140	6f 6e 2f 47 72 6f 75 70 43 6f 6e 74 72 69 62 75 74 69 6f 6e 50 72 65 64 69 63 74 6f 72 3b 01 00	on/GroupContributionPredictor;..
0160	06 3c 69 6e 69 74 3e 01 00 03 28 29 56 01 00 04 43 6f 64 65 01 00 0e 61 6e 61 6c 79 73 65 44 61	.<init>...()V...Code...analyseDa
0180	74 61 73 65 74 01 00 48 28 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 3b 4c 6a 6f 65 6c	taset..H(Ljava/lang/String;Ljoel
01a0	69 62 32 2f 61 6c 67 6f 2f 63 6f 6e 74 72 69 62 75 74 69 6f 6e 2f 42 61 73 69 63 47 72 6f 75 70	ib2/algo/contribution/BasicGroup
01c0	43 6f 6e 74 72 69 62 75 74 69 6f 6e 73 3b 29 56 01 00 04 6d 61 69 6e 01 00 16 28 5b 4c 6a 61 76	Contributions;)V...main...([Ljav
01e0	61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 3b 29 56 01 00 08 3c 63 6c 69 6e 69 74 3e 0c 00 3d 00 3e	a/lang/String;)V...<clinit>..=.>
0200	01 00 1b 6a 6f 65 6c 69 62 32 2f 73 6d 69 6c 65 73 2f 53 4d 49 4c 45 53 50 61 72 73 65 72 07 00	...joelib2/smiles/SMILESParser..
0220	7f 0c 00 80 00 81 0c 00 82 00 83 0c 00 39 00 3a 01 00 17 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72	.............9.:...java/lang/Str
0240	69 6e 67 42 75 69 6c 64 65 72 01 00 2a 45 78 70 65 72 69 6d 65 6e 74 61 6c 20 76 61 6c 75 65 73	ingBuilder..*Experimental.values
0260	20 63 61 6e 27 74 20 62 65 20 6c 6f 61 64 65 64 20 66 72 6f 6d 20 22 0c 00 84 00 85 01 00 02 22	.can't.be.loaded.from."........"
0280	2e 0c 00 86 00 87 07 00 88 0c 00 89 00 8a 07 00 8b 0c 00 8c 00 8d 01 00 1c 6a 61 76 61 2f 69 6f	.........................java/io
02a0	2f 42 79 74 65 41 72 72 61 79 49 6e 70 75 74 53 74 72 65 61 6d 0c 00 3d 00 8e 01 00 16 6a 61 76	/ByteArrayInputStream..=.....jav
02c0	61 2f 69 6f 2f 42 75 66 66 65 72 65 64 52 65 61 64 65 72 01 00 19 6a 61 76 61 2f 69 6f 2f 49 6e	a/io/BufferedReader...java/io/In
02e0	70 75 74 53 74 72 65 61 6d 52 65 61 64 65 72 0c 00 3d 00 8f 0c 00 3d 00 90 0c 00 91 00 87 01 00	putStreamReader..=....=.........
0300	19 6a 61 76 61 2f 75 74 69 6c 2f 53 74 72 69 6e 67 54 6f 6b 65 6e 69 7a 65 72 0c 00 3d 00 92 0c	.java/util/StringTokenizer..=...
0320	00 93 00 94 01 00 27 6a 6f 65 6c 69 62 32 2f 6d 6f 6c 65 63 75 6c 65 2f 42 61 73 69 63 43 6f 6e	......'joelib2/molecule/BasicCon
0340	66 6f 72 6d 65 72 4d 6f 6c 65 63 75 6c 65 0c 00 95 00 87 0c 00 96 00 97 0c 00 98 00 99 01 00 0c	formerMolecule..................
0360	50 72 65 64 69 63 74 69 6f 6e 3a 20 0c 00 3b 00 3c 0c 00 9a 00 9b 0c 00 84 00 9c 01 00 0a 20 4f	Prediction:...;.<..............O
0380	72 69 67 69 6e 61 6c 3a 01 00 01 0a 07 00 9d 0c 00 9e 00 92 0c 00 9f 00 3e 01 00 13 6a 61 76 61	riginal:................>...java
03a0	2f 6c 61 6e 67 2f 45 78 63 65 70 74 69 6f 6e 0c 00 a0 00 3e 01 00 18 50 6f 6c 61 72 20 53 75 72	/lang/Exception....>...Polar.Sur
03c0	66 61 63 65 20 41 72 65 61 28 50 53 41 29 3a 07 00 a1 0c 00 80 00 a2 01 00 03 50 53 41 0c 00 a3	face.Area(PSA):...........PSA...
03e0	00 a4 01 00 13 6a 6f 65 6c 69 62 2f 74 65 73 74 2f 70 73 61 2e 74 78 74 0c 00 40 00 41 01 00 18	.....joelib/test/psa.txt..@.A...
0400	4d 6f 6c 61 72 20 52 65 66 72 61 63 74 69 76 69 74 79 20 28 4d 52 29 3a 01 00 02 4d 52 01 00 17	Molar.Refractivity.(MR):...MR...
0420	6a 6f 65 6c 69 62 2f 74 65 73 74 2f 6c 6f 67 50 2e 6d 72 2e 74 78 74 01 00 16 48 79 64 72 6f 70	joelib/test/logP.mr.txt...Hydrop
0440	68 6f 62 69 63 69 74 79 20 28 6c 6f 67 50 29 3a 01 00 04 4c 6f 67 50 01 00 28 6a 6f 65 6c 69 62	hobicity.(logP):...LogP..(joelib
0460	32 2f 65 78 61 6d 70 6c 65 2f 47 72 6f 75 70 43 6f 6e 74 72 69 62 75 74 69 6f 6e 45 78 61 6d 70	2/example/GroupContributionExamp
0480	6c 65 07 00 a5 0c 00 a6 00 87 0c 00 a7 00 a8 01 00 34 6a 6f 65 6c 69 62 32 2f 61 6c 67 6f 2f 63	le...............4joelib2/algo/c
04a0	6f 6e 74 72 69 62 75 74 69 6f 6e 2f 47 72 6f 75 70 43 6f 6e 74 72 69 62 75 74 69 6f 6e 50 72 65	ontribution/GroupContributionPre
04c0	64 69 63 74 6f 72 01 00 10 6a 61 76 61 2f 6c 61 6e 67 2f 4f 62 6a 65 63 74 01 00 1f 77 73 69 2f	dictor...java/lang/Object...wsi/
04e0	72 61 2f 74 6f 6f 6c 2f 42 61 73 69 63 52 65 73 6f 75 72 63 65 4c 6f 61 64 65 72 01 00 08 69 6e	ra/tool/BasicResourceLoader...in
0500	73 74 61 6e 63 65 01 00 23 28 29 4c 77 73 69 2f 72 61 2f 74 6f 6f 6c 2f 42 61 73 69 63 52 65 73	stance..#()Lwsi/ra/tool/BasicRes
0520	6f 75 72 63 65 4c 6f 61 64 65 72 3b 01 00 1c 67 65 74 42 79 74 65 73 46 72 6f 6d 52 65 73 6f 75	ourceLoader;...getBytesFromResou
0540	72 63 65 4c 6f 63 61 74 69 6f 6e 01 00 16 28 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67	rceLocation...(Ljava/lang/String
0560	3b 29 5b 42 01 00 06 61 70 70 65 6e 64 01 00 2d 28 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69	;)[B...append..-(Ljava/lang/Stri
0580	6e 67 3b 29 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 42 75 69 6c 64 65 72 3b 01 00 08	ng;)Ljava/lang/StringBuilder;...
05a0	74 6f 53 74 72 69 6e 67 01 00 14 28 29 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 3b 01	toString...()Ljava/lang/String;.
05c0	00 19 6f 72 67 2f 61 70 61 63 68 65 2f 6c 6f 67 34 6a 2f 43 61 74 65 67 6f 72 79 01 00 05 65 72	..org/apache/log4j/Category...er
05e0	72 6f 72 01 00 15 28 4c 6a 61 76 61 2f 6c 61 6e 67 2f 4f 62 6a 65 63 74 3b 29 56 01 00 10 6a 61	ror...(Ljava/lang/Object;)V...ja
0600	76 61 2f 6c 61 6e 67 2f 53 79 73 74 65 6d 01 00 04 65 78 69 74 01 00 04 28 49 29 56 01 00 05 28	va/lang/System...exit...(I)V...(
0620	5b 42 29 56 01 00 18 28 4c 6a 61 76 61 2f 69 6f 2f 49 6e 70 75 74 53 74 72 65 61 6d 3b 29 56 01	[B)V...(Ljava/io/InputStream;)V.
0640	00 13 28 4c 6a 61 76 61 2f 69 6f 2f 52 65 61 64 65 72 3b 29 56 01 00 08 72 65 61 64 4c 69 6e 65	..(Ljava/io/Reader;)V...readLine
0660	01 00 15 28 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 3b 29 56 01 00 0d 68 61 73 4d 6f	...(Ljava/lang/String;)V...hasMo
0680	72 65 54 6f 6b 65 6e 73 01 00 03 28 29 5a 01 00 09 6e 65 78 74 54 6f 6b 65 6e 01 00 0f 73 6d 69	reTokens...()Z...nextToken...smi
06a0	6c 65 73 32 6d 6f 6c 65 63 75 6c 65 01 00 30 28 4c 6a 6f 65 6c 69 62 32 2f 6d 6f 6c 65 63 75 6c	les2molecule..0(Ljoelib2/molecul
06c0	65 2f 4d 6f 6c 65 63 75 6c 65 3b 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 3b 29 5a 01	e/Molecule;Ljava/lang/String;)Z.
06e0	00 03 6f 75 74 01 00 15 4c 6a 61 76 61 2f 69 6f 2f 50 72 69 6e 74 53 74 72 65 61 6d 3b 01 00 07	..out...Ljava/io/PrintStream;...
0700	70 72 65 64 69 63 74 01 00 4c 28 4c 6a 6f 65 6c 69 62 32 2f 61 6c 67 6f 2f 63 6f 6e 74 72 69 62	predict..L(Ljoelib2/algo/contrib
0720	75 74 69 6f 6e 2f 47 72 6f 75 70 43 6f 6e 74 72 69 62 75 74 69 6f 6e 73 3b 4c 6a 6f 65 6c 69 62	ution/GroupContributions;Ljoelib
0740	32 2f 6d 6f 6c 65 63 75 6c 65 2f 4d 6f 6c 65 63 75 6c 65 3b 29 44 01 00 1c 28 46 29 4c 6a 61 76	2/molecule/Molecule;)D...(F)Ljav
0760	61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 42 75 69 6c 64 65 72 3b 01 00 13 6a 61 76 61 2f 69 6f 2f	a/lang/StringBuilder;...java/io/
0780	50 72 69 6e 74 53 74 72 65 61 6d 01 00 07 70 72 69 6e 74 6c 6e 01 00 05 63 6c 6f 73 65 01 00 0f	PrintStream...println...close...
07a0	70 72 69 6e 74 53 74 61 63 6b 54 72 61 63 65 01 00 29 6a 6f 65 6c 69 62 32 2f 64 61 74 61 2f 42	printStackTrace..)joelib2/data/B
07c0	61 73 69 63 47 72 6f 75 70 43 6f 6e 74 72 69 62 75 74 69 6f 6e 48 6f 6c 64 65 72 01 00 2d 28 29	asicGroupContributionHolder..-()
07e0	4c 6a 6f 65 6c 69 62 32 2f 64 61 74 61 2f 42 61 73 69 63 47 72 6f 75 70 43 6f 6e 74 72 69 62 75	Ljoelib2/data/BasicGroupContribu
0800	74 69 6f 6e 48 6f 6c 64 65 72 3b 01 00 15 67 65 74 47 72 6f 75 70 43 6f 6e 74 72 69 62 75 74 69	tionHolder;...getGroupContributi
0820	6f 6e 73 01 00 47 28 4c 6a 61 76 61 2f 6c 61 6e 67 2f 53 74 72 69 6e 67 3b 29 4c 6a 6f 65 6c 69	ons..G(Ljava/lang/String;)Ljoeli
0840	62 32 2f 61 6c 67 6f 2f 63 6f 6e 74 72 69 62 75 74 69 6f 6e 2f 42 61 73 69 63 47 72 6f 75 70 43	b2/algo/contribution/BasicGroupC
0860	6f 6e 74 72 69 62 75 74 69 6f 6e 73 3b 01 00 0f 6a 61 76 61 2f 6c 61 6e 67 2f 43 6c 61 73 73 01	ontributions;...java/lang/Class.
0880	00 07 67 65 74 4e 61 6d 65 01 00 0b 67 65 74 49 6e 73 74 61 6e 63 65 01 00 2f 28 4c 6a 61 76 61	..getName...getInstance../(Ljava
08a0	2f 6c 61 6e 67 2f 53 74 72 69 6e 67 3b 29 4c 6f 72 67 2f 61 70 61 63 68 65 2f 6c 6f 67 34 6a 2f	/lang/String;)Lorg/apache/log4j/
08c0	43 61 74 65 67 6f 72 79 3b 00 21 00 33 00 38 00 00 00 02 00 0a 00 39 00 3a 00 00 00 08 00 3b 00	Category;.!.3.8.......9.:.....;.
08e0	3c 00 00 00 04 00 01 00 3d 00 3e 00 01 00 3f 00 00 00 11 00 01 00 01 00 00 00 05 2a b7 00 01 b1	<.......=.>...?............*....
0900	00 00 00 00 00 09 00 40 00 41 00 01 00 3f 00 00 00 df 00 05 00 09 00 00 00 cb bb 00 02 59 b7 00	.......@.A...?...............Y..
0920	03 4d b8 00 04 2a b6 00 05 4e 2d c7 00 25 b2 00 06 bb 00 07 59 b7 00 08 12 09 b6 00 0a 2a b6 00	.M...*...N-..%......Y........*..
0940	0a 12 0b b6 00 0a b6 00 0c b6 00 0d 04 b8 00 0e bb 00 0f 59 2d b7 00 10 3a 04 bb 00 11 59 bb 00	...................Y-...:....Y..
0960	12 59 19 04 b7 00 13 b7 00 14 3a 05 19 05 b6 00 15 59 3a 06 c6 00 63 bb 00 16 59 19 06 b7 00 17	.Y........:......Y:...c...Y.....
0980	3a 07 19 07 b6 00 18 9a 00 06 a7 ff e2 bb 00 19 59 b7 00 1a 3a 08 2c 19 08 19 07 b6 00 1b b6 00	:...............Y...:.,.........
09a0	1c 57 b2 00 1d bb 00 07 59 b7 00 08 12 1e b6 00 0a b2 00 1f 57 2b 19 08 b8 00 20 90 b6 00 21 12	.W......Y...........W+........!.
09c0	22 b6 00 0a 19 06 b6 00 0a 12 23 b6 00 0a b6 00 0c b6 00 24 a7 ff 98 19 05 b6 00 25 a7 00 08 4e	".........#........$.......%...N
09e0	2d b6 00 27 b1 00 01 00 08 00 c2 00 c5 00 26 00 00 00 09 00 42 00 43 00 01 00 3f 00 00 00 54 00	-..'..........&.....B.C...?...T.
0a00	02 00 02 00 00 00 48 01 4c b2 00 1d 12 28 b6 00 24 b8 00 29 12 2a b6 00 2b 4c 12 2c 2b b8 00 2d	......H.L....(..$..).*..+L.,+..-
0a20	b2 00 1d 12 2e b6 00 24 b8 00 29 12 2f b6 00 2b 4c 12 30 2b b8 00 2d b2 00 1d 12 31 b6 00 24 b8	.......$..)./..+L.0+..-....1..$.
0a40	00 29 12 32 b6 00 2b 4c 12 30 2b b8 00 2d b1 00 00 00 00 00 08 00 44 00 3e 00 01 00 3f 00 00 00	.).2..+L.0+..-........D.>...?...
0a60	23 00 02 00 00 00 00 00 17 13 00 33 b6 00 34 b8 00 35 b3 00 06 bb 00 36 59 b7 00 37 b3 00 1f b1	#..........3..4..5.....6Y..7....
0a80	00 00 00 00 00 00	......