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Fri 1 Nov 15:54:11 GMT 2024 > Generating peptides on cn080 |
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GNU bash, version 4.4.20(1)-release (x86_64-redhat-linux-gnu) |
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Copyright (C) 2016 Free Software Foundation, Inc. |
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License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html> |
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This is free software; you are free to change and redistribute it. |
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There is NO WARRANTY, to the extent permitted by law. |
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Fri 1 Nov 15:54:11 GMT 2024 > Running /camp/apps/eb/software/Anaconda3/2023.03/bin/python : Python 3.10.10 |
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Fri 1 Nov 15:54:11 GMT 2024 > Using Conda from . |
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Fri 1 Nov 15:54:11 GMT 2024 > Seed = 1; length = 10; max. number = 100000000; slice = 3000000 to 4000000; output dir. = 20241101_peptides_6-12x100M |
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Fri 1 Nov 15:54:11 GMT 2024 > There are 10240000000000 peptides of length 10; generating 100000000 (0.000976563 |
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Fri 1 Nov 15:54:11 GMT 2024 > Saving a slice to 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz... |
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+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 3000000 4000000 |
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+ schemist split --type random --train 0.7 --test 0.15 --column cysteine_to_N_cyclization --seed 1 |
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+ schemist react --column SMILES --reaction cysteine_to_N_cyclization |
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+ schemist convert --column cysteine_to_N_cyclization --to id inchikey scaffold mwt clogp tpsa --prefix cyclic_ --options prefix=SCB- |
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+ gzip --best |
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+ tr ' ' , |
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+ schemist convert --column SMILES --to id inchikey scaffold mwt clogp tpsa --prefix linear_ --options prefix=SCB- |
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🚀 Converting between string representations with the following parameters: |
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subcommand: convert |
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output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'> |
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format: None |
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input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'> |
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representation: SMILES |
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column: SMILES |
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prefix: linear_ |
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to: ['id', 'inchikey', 'scaffold', 'mwt', 'clogp', 'tpsa'] |
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options: ['prefix=SCB-'] |
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func: <function _convert at 0x7f9c60bf3240> |
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🚀 Splitting table with the following parameters: |
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subcommand: split |
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output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'> |
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format: None |
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input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'> |
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representation: SMILES |
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column: cysteine_to_N_cyclization |
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prefix: None |
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type: random |
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train: 0.7 |
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test: 0.15 |
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seed: 1 |
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func: <function _split at 0x7f6d6115f4c0> |
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🚀 Reacting peptides with the following parameters: |
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subcommand: react |
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output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'> |
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format: None |
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input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'> |
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representation: SMILES |
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column: SMILES |
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name: None |
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reaction: ['cysteine_to_N_cyclization'] |
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func: <function _react at 0x7f623db679c0> |
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🚀 Enumerating peptides with the following parameters: |
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subcommand: enumerate |
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output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'> |
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format: None |
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to: SMILES |
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options: None |
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alphabet: GALVITSMCPFYWHKRDENQ |
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max_length: 10 |
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min_length: None |
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number: 9.76563e-06 |
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slice: ['3000000', '4000000'] |
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seed: 1 |
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prefix: GY |
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suffix: CGSGSGS |
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type: aa |
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d_aa_only: False |
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include_d_aa: False |
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func: <function _enum at 0x7f683ba0f880> |
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Sampling 100000051 (0.000976562998046875 |
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> Executing naive sampling. |
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🚀 Converting between string representations with the following parameters: |
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subcommand: convert |
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output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'> |
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format: None |
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input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'> |
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representation: SMILES |
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column: cysteine_to_N_cyclization |
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prefix: cyclic_ |
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to: ['id', 'inchikey', 'scaffold', 'mwt', 'clogp', 'tpsa'] |
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options: ['prefix=SCB-'] |
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func: <function _convert at 0x7ff6f12f7240> |
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897it [16:03, 1.02s/it]
898it [16:04, 1.02s/it]
899it [16:05, 1.02s/it]
900it [16:06, 1.02s/it]
901it [16:07, 1.02s/it]
902it [16:08, 1.02s/it]
903it [16:09, 1.02s/it]
904it [16:10, 1.02s/it]
905it [16:11, 1.02s/it]
906it [16:12, 1.02s/it]
907it [16:13, 1.02s/it]
908it [16:14, 1.02s/it]
909it [16:15, 1.01s/it]
910it [16:16, 1.00s/it]
911it [16:17, 1.00s/it]
912it [16:18, 1.00s/it]
913it [16:19, 1.00it/s]
914it [16:20, 1.01s/it]
915it [16:21, 1.01s/it]
916it [16:22, 1.01s/it]
917it [16:23, 1.00s/it]
918it [16:24, 1.01s/it]
919it [16:25, 1.02s/it]
920it [16:26, 1.01s/it]
921it [16:27, 1.01s/it]
922it [16:28, 1.01s/it]
923it [16:29, 1.01s/it]
924it [16:30, 1.01s/it]
925it [16:31, 1.01s/it]
926it [16:33, 1.01s/it]
927it [16:34, 1.02s/it]
928it [16:35, 1.02s/it]
929it [16:36, 1.03s/it]
930it [16:37, 1.02s/it]
931it [16:38, 1.03s/it]
932it [16:39, 1.03s/it]
933it [16:40, 1.02s/it]
934it [16:41, 1.03s/it]
935it [16:42, 1.02s/it]
936it [16:43, 1.03s/it]
937it [16:44, 1.03s/it]
938it [16:45, 1.03s/it]
939it [16:46, 1.02s/it]
940it [16:47, 1.03s/it]
941it [16:48, 1.03s/it]
942it [16:49, 1.03s/it]
943it [16:50, 1.03s/it]
944it [16:51, 1.02s/it]
945it [16:52, 1.03s/it]
946it [16:53, 1.02s/it]
947it [16:54, 1.03s/it]
948it [16:55, 1.03s/it]
949it [16:56, 1.03s/it]
950it [16:57, 1.03s/it]
951it [16:58, 1.03s/it]
952it [16:59, 1.04s/it]
953it [17:00, 1.04s/it]
954it [17:01, 1.05s/it]
955it [17:02, 1.04s/it]
956it [17:03, 1.05s/it]
957it [17:05, 1.05s/it]
958it [17:06, 1.06s/it]
959it [17:07, 1.05s/it]
960it [17:08, 1.05s/it]
961it [17:09, 1.04s/it]
962it [17:10, 1.03s/it]
963it [17:11, 1.05s/it]
964it [17:12, 1.06s/it]
965it [17:13, 1.06s/it]
966it [17:14, 1.05s/it]
967it [17:15, 1.05s/it]
968it [17:16, 1.05s/it]
969it [17:17, 1.05s/it]
970it [17:18, 1.05s/it]
971it [17:19, 1.05s/it]
972it [17:20, 1.05s/it]
973it [17:21, 1.06s/it]
974it [17:22, 1.06s/it]
975it [17:24, 1.07s/it]
976it [17:25, 1.08s/it]
977it [17:26, 1.06s/it]
978it [17:27, 1.05s/it]
979it [17:28, 1.04s/it]
980it [17:29, 1.03s/it]
981it [17:30, 1.04s/it]
982it [17:31, 1.04s/it]
983it [17:32, 1.05s/it]
984it [17:33, 1.04s/it]
985it [17:34, 1.04s/it]
986it [17:35, 1.04s/it]
987it [17:36, 1.04s/it]
988it [17:37, 1.04s/it]
989it [17:38, 1.04s/it]
990it [17:39, 1.05s/it]
991it [17:40, 1.05s/it]
992it [17:41, 1.04s/it]
993it [17:42, 1.04s/it]
994it [17:43, 1.05s/it]
995it [17:44, 1.05s/it]
996it [17:45, 1.04s/it]
997it [17:46, 1.04s/it]
998it [17:47, 1.04s/it]
999it [17:49, 1.04s/it]
1000it [17:50, 1.05s/it]
1000it [17:50, 1.07s/it] |
|
Enumerated peptides: |
|
Number of peptides: 1000000 |
|
Conversion errors: |
|
SMILES: 0 |
|
⏰ Completed process in 0:17:50.126001 |
|
0it [00:00, ?it/s]
1it [00:11, 11.34s/it]
2it [00:22, 11.20s/it]
3it [00:33, 11.14s/it]
4it [00:44, 11.18s/it]
5it [00:55, 11.18s/it]
6it [01:07, 11.18s/it]
7it [01:18, 11.17s/it]
8it [01:29, 11.14s/it]
9it [01:40, 11.11s/it]
10it [01:51, 11.13s/it]
11it [02:02, 11.20s/it]
12it [02:14, 11.20s/it]
13it [02:25, 11.17s/it]
14it [02:35, 11.01s/it]
15it [02:46, 10.91s/it]
16it [02:57, 10.89s/it]
17it [03:08, 10.90s/it]
18it [03:19, 10.89s/it]
19it [03:30, 10.94s/it]
20it [03:41, 10.98s/it]
21it [03:52, 10.98s/it]
22it [04:03, 10.95s/it]
23it [04:14, 11.00s/it]
24it [04:25, 11.05s/it]
25it [04:36, 11.06s/it]
26it [04:47, 11.00s/it]
27it [04:58, 10.95s/it]
28it [05:09, 10.97s/it]
29it [05:20, 10.96s/it]
30it [05:31, 11.04s/it]
31it [05:42, 11.08s/it]
32it [05:53, 11.11s/it]
33it [06:05, 11.19s/it]
34it [06:16, 11.23s/it]
35it [06:27, 11.27s/it]
36it [06:39, 11.24s/it]
37it [06:50, 11.18s/it]
38it [07:01, 11.13s/it]
39it [07:12, 11.10s/it]
40it [07:23, 11.12s/it]
41it [07:34, 11.11s/it]
42it [07:45, 11.04s/it]
43it [07:56, 11.02s/it]
44it [08:07, 11.03s/it]
45it [08:18, 11.05s/it]
46it [08:29, 11.05s/it]
47it [08:40, 11.11s/it]
48it [08:51, 11.07s/it]
49it [09:02, 11.07s/it]
50it [09:13, 11.02s/it]
51it [09:24, 11.03s/it]
52it [09:35, 11.03s/it]
53it [09:46, 11.01s/it]
54it [09:57, 10.97s/it]
55it [10:08, 10.98s/it]
56it [10:19, 10.98s/it]
57it [10:30, 10.96s/it]
58it [10:41, 10.98s/it]
59it [10:52, 10.99s/it]
60it [11:03, 10.96s/it]
61it [11:14, 10.97s/it]
62it [11:25, 10.95s/it]
63it [11:36, 10.99s/it]
64it [11:47, 10.95s/it]
65it [11:58, 10.93s/it]
66it [12:08, 10.90s/it]
67it [12:19, 10.89s/it]
68it [12:30, 10.87s/it]
69it [12:41, 10.90s/it]
70it [12:52, 10.92s/it]
71it [13:03, 10.90s/it]
72it [13:14, 10.93s/it]
73it [13:25, 10.93s/it]
74it [13:36, 10.92s/it]
75it [13:47, 10.95s/it]
76it [13:58, 10.98s/it]
77it [14:09, 10.97s/it]
78it [14:20, 11.00s/it]
79it [14:31, 10.93s/it]
80it [14:41, 10.88s/it]
81it [14:52, 10.87s/it]
82it [15:03, 10.83s/it]
83it [15:14, 10.80s/it]
84it [15:24, 10.77s/it]
85it [15:35, 10.74s/it]
86it [15:46, 10.75s/it]
87it [15:57, 10.74s/it]
88it [16:07, 10.73s/it]
89it [16:18, 10.73s/it]
90it [16:29, 10.72s/it]
91it [16:39, 10.73s/it]
92it [16:50, 10.74s/it]
93it [17:01, 10.79s/it]
94it [17:12, 10.77s/it]
95it [17:23, 10.82s/it]
96it [17:34, 10.85s/it]
97it [17:45, 10.87s/it]
98it [17:55, 10.87s/it]
99it [18:06, 10.87s/it]
100it [18:17, 10.86s/it]
101it [18:28, 10.88s/it]
102it [18:39, 10.84s/it]
103it [18:50, 10.83s/it]
104it [19:01, 10.89s/it]
105it [19:11, 10.87s/it]
106it [19:22, 10.82s/it]
107it [19:33, 10.82s/it]
108it [19:44, 10.83s/it]
109it [19:55, 10.80s/it]
110it [20:05, 10.79s/it]
111it [20:16, 10.80s/it]
112it [20:27, 10.76s/it]
113it [20:38, 10.75s/it]
114it [20:48, 10.76s/it]
115it [20:59, 10.82s/it]
116it [21:10, 10.87s/it]
117it [21:21, 10.90s/it]
118it [21:32, 10.88s/it]
119it [21:43, 10.82s/it]
120it [21:54, 10.81s/it]
121it [22:04, 10.81s/it]
122it [22:15, 10.76s/it]
123it [22:26, 10.77s/it]
124it [22:37, 10.75s/it]
125it [22:47, 10.73s/it]
126it [22:58, 10.72s/it]
127it [23:09, 10.74s/it]
128it [23:20, 10.76s/it]
129it [23:30, 10.76s/it]
130it [23:41, 10.75s/it]
131it [23:52, 10.74s/it]
132it [24:02, 10.71s/it]
133it [24:13, 10.73s/it]
134it [24:24, 10.75s/it]
135it [24:35, 10.74s/it]
136it [24:46, 10.87s/it]
137it [24:57, 10.96s/it]
138it [25:08, 10.96s/it]
139it [25:19, 11.08s/it]
140it [25:31, 11.14s/it]
141it [25:42, 11.13s/it]
142it [25:53, 11.15s/it]
143it [26:04, 11.17s/it]
144it [26:15, 11.19s/it]
145it [26:27, 11.18s/it]
146it [26:38, 11.22s/it]
147it [26:49, 11.19s/it]
148it [27:00, 11.13s/it]
149it [27:11, 11.09s/it]
150it [27:22, 11.05s/it]
151it [27:33, 11.06s/it]
152it [27:44, 11.07s/it]
153it [27:55, 11.13s/it]
154it [28:06, 11.09s/it]
155it [28:17, 11.08s/it]
156it [28:29, 11.09s/it]
157it [28:39, 11.05s/it]
158it [28:50, 11.05s/it]
159it [29:02, 11.07s/it]
160it [29:13, 11.07s/it]
161it [29:24, 11.05s/it]
162it [29:35, 11.00s/it]
163it [29:45, 10.97s/it]
164it [29:57, 10.99s/it]
165it [30:08, 11.01s/it]
166it [30:19, 11.05s/it]
167it [30:30, 11.05s/it]
168it [30:41, 11.00s/it]
169it [30:51, 10.94s/it]
170it [31:02, 10.90s/it]
171it [31:13, 10.95s/it]
172it [31:24, 10.99s/it]
173it [31:35, 10.98s/it]
174it [31:46, 10.96s/it]
175it [31:57, 10.93s/it]
176it [32:08, 10.91s/it]
177it [32:19, 10.92s/it]
178it [32:30, 10.96s/it]
179it [32:41, 10.99s/it]
180it [32:52, 10.97s/it]
181it [33:03, 10.95s/it]
182it [33:14, 10.96s/it]
183it [33:25, 10.96s/it]
184it [33:36, 10.94s/it]
185it [33:47, 10.97s/it]
186it [33:58, 11.00s/it]
187it [34:09, 10.94s/it]
188it [34:20, 10.92s/it]
189it [34:30, 10.87s/it]
190it [34:41, 10.84s/it]
191it [34:52, 10.87s/it]
192it [35:03, 10.86s/it]
193it [35:14, 10.89s/it]
194it [35:25, 10.96s/it]
195it [35:36, 10.98s/it]
196it [35:47, 10.97s/it]
197it [35:58, 10.93s/it]
198it [36:09, 10.91s/it]
199it [36:20, 10.96s/it]
200it [36:31, 10.96s/it]
201it [36:42, 10.95s/it]
202it [36:52, 10.94s/it]
203it [37:03, 10.94s/it]
204it [37:14, 10.89s/it]
205it [37:25, 10.89s/it]
206it [37:36, 10.94s/it]
207it [37:47, 10.95s/it]
208it [37:58, 10.97s/it]
209it [38:09, 10.95s/it]
210it [38:20, 10.96s/it]
211it [38:31, 10.93s/it]
212it [38:42, 10.91s/it]
213it [38:53, 10.92s/it]
214it [39:04, 10.95s/it]
215it [39:15, 10.94s/it]
216it [39:25, 10.90s/it]
217it [39:36, 10.89s/it]
218it [39:47, 10.89s/it]
219it [39:58, 10.93s/it]
220it [40:09, 10.95s/it]
221it [40:20, 10.97s/it]
222it [40:31, 10.92s/it]
223it [40:42, 10.89s/it]
224it [40:53, 10.89s/it]
225it [41:04, 10.86s/it]
226it [41:14, 10.84s/it]
227it [41:25, 10.84s/it]
228it [41:36, 10.83s/it]
229it [41:47, 10.80s/it]
230it [41:57, 10.79s/it]
231it [42:08, 10.80s/it]
232it [42:19, 10.80s/it]
233it [42:30, 10.80s/it]
234it [42:41, 10.81s/it]
235it [42:52, 10.82s/it]
236it [43:02, 10.80s/it]
237it [43:13, 10.78s/it]
238it [43:24, 10.79s/it]
239it [43:35, 10.80s/it]
240it [43:45, 10.80s/it]
241it [43:56, 10.84s/it]
242it [44:07, 10.85s/it]
243it [44:18, 10.84s/it]
244it [44:29, 10.85s/it]
245it [44:40, 10.82s/it]
246it [44:51, 10.85s/it]
247it [45:02, 10.88s/it]
248it [45:12, 10.89s/it]
249it [45:23, 10.88s/it]
250it [45:34, 10.85s/it]
251it [45:45, 10.86s/it]
252it [45:56, 10.86s/it]
253it [46:07, 10.89s/it]
254it [46:18, 10.94s/it]
255it [46:29, 10.95s/it]
256it [46:40, 10.94s/it]
257it [46:51, 10.89s/it]
258it [47:01, 10.88s/it]
259it [47:12, 10.88s/it]
260it [47:23, 10.90s/it]
261it [47:34, 10.90s/it]
262it [47:45, 10.88s/it]
263it [47:56, 10.87s/it]
264it [48:07, 10.87s/it]
265it [48:18, 10.88s/it]
266it [48:28, 10.88s/it]
267it [48:39, 10.89s/it]
268it [48:50, 10.86s/it]
269it [49:01, 10.84s/it]
270it [49:12, 10.81s/it]
271it [49:22, 10.81s/it]
272it [49:33, 10.83s/it]
273it [49:44, 10.84s/it]
274it [49:55, 10.89s/it]
275it [50:06, 10.88s/it]
276it [50:17, 10.88s/it]
277it [50:28, 10.88s/it]
278it [50:39, 10.89s/it]
279it [50:50, 10.89s/it]
280it [51:01, 10.90s/it]
281it [51:11, 10.90s/it]
282it [51:22, 10.90s/it]
283it [51:33, 10.86s/it]
284it [51:44, 10.86s/it]
285it [51:55, 10.82s/it]
286it [52:06, 10.83s/it]
287it [52:16, 10.80s/it]
288it [52:27, 10.80s/it]
289it [52:38, 10.77s/it]
290it [52:49, 10.75s/it]
291it [52:59, 10.77s/it]
292it [53:10, 10.73s/it]
293it [53:21, 10.73s/it]
294it [53:31, 10.74s/it]
295it [53:42, 10.74s/it]
296it [53:53, 10.73s/it]
297it [54:04, 10.72s/it]
298it [54:14, 10.72s/it]
299it [54:25, 10.72s/it]
300it [54:36, 10.71s/it]
301it [54:47, 10.74s/it]
302it [54:57, 10.79s/it]
303it [55:08, 10.76s/it]
304it [55:19, 10.72s/it]
305it [55:29, 10.71s/it]
306it [55:40, 10.72s/it]
307it [55:51, 10.71s/it]
308it [56:02, 10.71s/it]
309it [56:12, 10.68s/it]
310it [56:23, 10.67s/it]
311it [56:33, 10.66s/it]
312it [56:44, 10.64s/it]
313it [56:55, 10.63s/it]
314it [57:05, 10.66s/it]
315it [57:16, 10.70s/it]
316it [57:27, 10.69s/it]
317it [57:37, 10.67s/it]
318it [57:48, 10.65s/it]
319it [57:59, 10.60s/it]
320it [58:09, 10.60s/it]
321it [58:20, 10.60s/it]
322it [58:30, 10.63s/it]
323it [58:41, 10.62s/it]
324it [58:52, 10.61s/it]
325it [59:02, 10.60s/it]
326it [59:13, 10.58s/it]
327it [59:23, 10.59s/it]
328it [59:34, 10.60s/it]
329it [59:45, 10.58s/it]
330it [59:55, 10.58s/it]
331it [1:00:06, 10.56s/it]
332it [1:00:16, 10.58s/it]
333it [1:00:27, 10.55s/it]
334it [1:00:37, 10.52s/it]
335it [1:00:48, 10.49s/it]
336it [1:00:58, 10.49s/it]
337it [1:01:09, 10.49s/it]
338it [1:01:19, 10.47s/it]
339it [1:01:29, 10.47s/it]
340it [1:01:40, 10.48s/it]
341it [1:01:51, 10.52s/it]
342it [1:02:01, 10.58s/it]
343it [1:02:12, 10.57s/it]
344it [1:02:22, 10.57s/it]
345it [1:02:33, 10.53s/it]
346it [1:02:43, 10.53s/it]
347it [1:02:54, 10.55s/it]
348it [1:03:04, 10.53s/it]
349it [1:03:15, 10.56s/it]
350it [1:03:25, 10.51s/it]
351it [1:03:36, 10.47s/it]
352it [1:03:46, 10.48s/it]
353it [1:03:57, 10.47s/it]
354it [1:04:07, 10.46s/it]
355it [1:04:18, 10.47s/it]
356it [1:04:28, 10.49s/it]
357it [1:04:39, 10.48s/it]
358it [1:04:49, 10.46s/it]
359it [1:05:00, 10.47s/it]
360it [1:05:10, 10.49s/it]
361it [1:05:21, 10.47s/it]
362it [1:05:31, 10.47s/it]
363it [1:05:42, 10.48s/it]
364it [1:05:52, 10.51s/it]
365it [1:06:03, 10.52s/it]
366it [1:06:13, 10.50s/it]
367it [1:06:24, 10.52s/it]
368it [1:06:34, 10.51s/it]
369it [1:06:45, 10.55s/it]
370it [1:06:55, 10.54s/it]
371it [1:07:06, 10.52s/it]
372it [1:07:16, 10.55s/it]
373it [1:07:27, 10.59s/it]
374it [1:07:38, 10.64s/it]
375it [1:07:49, 10.67s/it]
376it [1:07:59, 10.69s/it]
377it [1:08:10, 10.72s/it]
378it [1:08:21, 10.72s/it]
379it [1:08:32, 10.73s/it]
380it [1:08:42, 10.72s/it]
381it [1:08:53, 10.74s/it]
382it [1:09:04, 10.76s/it]
383it [1:09:15, 10.74s/it]
384it [1:09:25, 10.71s/it]
385it [1:09:36, 10.71s/it]
386it [1:09:47, 10.66s/it]
387it [1:09:57, 10.64s/it]
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978it [2:56:13, 10.75s/it]
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980it [2:56:35, 10.78s/it]
981it [2:56:45, 10.76s/it]
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985it [2:57:28, 10.73s/it]
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987it [2:57:50, 10.72s/it]
988it [2:58:00, 10.69s/it]
989it [2:58:11, 10.70s/it]
990it [2:58:22, 10.71s/it]
991it [2:58:32, 10.72s/it]
992it [2:58:43, 10.70s/it]
993it [2:58:54, 10.74s/it]
994it [2:59:05, 10.73s/it]
995it [2:59:15, 10.72s/it]
996it [2:59:26, 10.76s/it]
997it [2:59:37, 10.74s/it]
998it [2:59:48, 10.76s/it]
999it [2:59:58, 10.77s/it]
1000it [3:00:09, 10.78s/it]
1000it [3:00:09, 10.81s/it] |
|
Error counts: |
|
linear_id: 0 |
|
linear_inchikey: 0 |
|
linear_scaffold: 0 |
|
linear_mwt: 0 |
|
linear_clogp: 0 |
|
linear_tpsa: 0 |
|
⏰ Completed process in 3:18:00.601652 |
|
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776it [1:52:56, 8.77s/it]
777it [1:53:05, 8.78s/it]
778it [1:53:14, 8.76s/it]
779it [1:53:22, 8.74s/it]
780it [1:53:31, 8.71s/it]
781it [1:53:40, 8.74s/it]
782it [1:53:49, 8.75s/it]
783it [1:53:57, 8.77s/it]
784it [1:54:06, 8.76s/it]
785it [1:54:15, 8.77s/it]
786it [1:54:24, 8.76s/it]
787it [1:54:32, 8.75s/it]
788it [1:54:41, 8.73s/it]
789it [1:54:50, 8.75s/it]
790it [1:54:59, 8.73s/it]
791it [1:55:07, 8.72s/it]
792it [1:55:16, 8.73s/it]
793it [1:55:25, 8.72s/it]
794it [1:55:33, 8.71s/it]
795it [1:55:42, 8.70s/it]
796it [1:55:51, 8.74s/it]
797it [1:56:00, 8.75s/it]
798it [1:56:08, 8.72s/it]
799it [1:56:17, 8.73s/it]
800it [1:56:26, 8.76s/it]
801it [1:56:35, 8.76s/it]
802it [1:56:43, 8.74s/it]
803it [1:56:52, 8.75s/it]
804it [1:57:01, 8.74s/it]
805it [1:57:10, 8.73s/it]
806it [1:57:18, 8.75s/it]
807it [1:57:27, 8.74s/it]
808it [1:57:36, 8.75s/it]
809it [1:57:44, 8.72s/it]
810it [1:57:53, 8.71s/it]
811it [1:58:02, 8.72s/it]
812it [1:58:11, 8.72s/it]
813it [1:58:19, 8.69s/it]
814it [1:58:28, 8.66s/it]
815it [1:58:36, 8.64s/it]
816it [1:58:45, 8.62s/it]
817it [1:58:54, 8.64s/it]
818it [1:59:02, 8.63s/it]
819it [1:59:11, 8.64s/it]
820it [1:59:20, 8.63s/it]
821it [1:59:28, 8.63s/it]
822it [1:59:37, 8.65s/it]
823it [1:59:46, 8.65s/it]
824it [1:59:54, 8.64s/it]
825it [2:00:03, 8.64s/it]
826it [2:00:11, 8.65s/it]
827it [2:00:20, 8.65s/it]
828it [2:00:29, 8.64s/it]
829it [2:00:37, 8.65s/it]
830it [2:00:46, 8.66s/it]
831it [2:00:55, 8.65s/it]
832it [2:01:03, 8.64s/it]
833it [2:01:12, 8.63s/it]
834it [2:01:21, 8.63s/it]
835it [2:01:29, 8.64s/it]
836it [2:01:38, 8.65s/it]
837it [2:01:47, 8.65s/it]
838it [2:01:55, 8.66s/it]
839it [2:02:04, 8.64s/it]
840it [2:02:12, 8.62s/it]
841it [2:02:21, 8.62s/it]
842it [2:02:30, 8.61s/it]
843it [2:02:38, 8.58s/it]
844it [2:02:47, 8.62s/it]
845it [2:02:56, 8.67s/it]
846it [2:03:04, 8.69s/it]
847it [2:03:13, 8.66s/it]
848it [2:03:22, 8.66s/it]
849it [2:03:30, 8.64s/it]
850it [2:03:39, 8.63s/it]
851it [2:03:47, 8.64s/it]
852it [2:03:56, 8.61s/it]
853it [2:04:05, 8.59s/it]
854it [2:04:13, 8.59s/it]
855it [2:04:22, 8.63s/it]
856it [2:04:31, 8.65s/it]
857it [2:04:39, 8.64s/it]
858it [2:04:48, 8.64s/it]
859it [2:04:57, 8.65s/it]
860it [2:05:05, 8.62s/it]
861it [2:05:14, 8.62s/it]
862it [2:05:22, 8.62s/it]
863it [2:05:31, 8.63s/it]
864it [2:05:40, 8.63s/it]
865it [2:05:48, 8.60s/it]
866it [2:05:57, 8.58s/it]
867it [2:06:05, 8.58s/it]
868it [2:06:14, 8.59s/it]
869it [2:06:22, 8.57s/it]
870it [2:06:31, 8.58s/it]
871it [2:06:40, 8.56s/it]
872it [2:06:48, 8.55s/it]
873it [2:06:57, 8.55s/it]
874it [2:07:05, 8.58s/it]
875it [2:07:14, 8.61s/it]
876it [2:07:23, 8.64s/it]
877it [2:07:31, 8.67s/it]
878it [2:07:40, 8.66s/it]
879it [2:07:49, 8.65s/it]
880it [2:07:57, 8.66s/it]
881it [2:08:06, 8.66s/it]
882it [2:08:15, 8.65s/it]
883it [2:08:23, 8.62s/it]
884it [2:08:32, 8.63s/it]
885it [2:08:40, 8.63s/it]
886it [2:08:49, 8.62s/it]
887it [2:08:58, 8.63s/it]
888it [2:09:06, 8.63s/it]
889it [2:09:15, 8.63s/it]
890it [2:09:24, 8.61s/it]
891it [2:09:32, 8.58s/it]
892it [2:09:41, 8.59s/it]
893it [2:09:49, 8.58s/it]
894it [2:09:58, 8.57s/it]
895it [2:10:06, 8.57s/it]
896it [2:10:15, 8.58s/it]
897it [2:10:24, 8.60s/it]
898it [2:10:32, 8.59s/it]
899it [2:10:41, 8.59s/it]
900it [2:10:49, 8.59s/it]
901it [2:10:58, 8.59s/it]
902it [2:11:07, 8.60s/it]
903it [2:11:15, 8.61s/it]
904it [2:11:24, 8.59s/it]
905it [2:11:32, 8.59s/it]
906it [2:11:41, 8.58s/it]
907it [2:11:49, 8.57s/it]
908it [2:11:58, 8.55s/it]
909it [2:12:06, 8.55s/it]
910it [2:12:15, 8.57s/it]
911it [2:12:24, 8.60s/it]
912it [2:12:32, 8.63s/it]
913it [2:12:41, 8.65s/it]
914it [2:12:50, 8.65s/it]
915it [2:12:58, 8.66s/it]
916it [2:13:07, 8.68s/it]
917it [2:13:16, 8.69s/it]
918it [2:13:25, 8.67s/it]
919it [2:13:33, 8.67s/it]
920it [2:13:42, 8.68s/it]
921it [2:13:51, 8.68s/it]
922it [2:13:59, 8.68s/it]
923it [2:14:08, 8.68s/it]
924it [2:14:17, 8.68s/it]
925it [2:14:25, 8.66s/it]
926it [2:14:34, 8.67s/it]
927it [2:14:43, 8.67s/it]
928it [2:14:51, 8.66s/it]
929it [2:15:00, 8.69s/it]
930it [2:15:09, 8.68s/it]
931it [2:15:17, 8.69s/it]
932it [2:15:26, 8.68s/it]
933it [2:15:35, 8.69s/it]
934it [2:15:43, 8.69s/it]
935it [2:15:52, 8.67s/it]
936it [2:16:01, 8.67s/it]
937it [2:16:09, 8.67s/it]
938it [2:16:18, 8.67s/it]
939it [2:16:27, 8.66s/it]
940it [2:16:35, 8.66s/it]
941it [2:16:44, 8.66s/it]
942it [2:16:53, 8.67s/it]
943it [2:17:01, 8.68s/it]
944it [2:17:10, 8.68s/it]
945it [2:17:19, 8.69s/it]
946it [2:17:27, 8.66s/it]
947it [2:17:36, 8.65s/it]
948it [2:17:45, 8.67s/it]
949it [2:17:53, 8.67s/it]
950it [2:18:02, 8.67s/it]
951it [2:18:11, 8.70s/it]
952it [2:18:19, 8.69s/it]
953it [2:18:28, 8.67s/it]
954it [2:18:37, 8.68s/it]
955it [2:18:45, 8.66s/it]
956it [2:18:54, 8.64s/it]
957it [2:19:03, 8.62s/it]
958it [2:19:11, 8.61s/it]
959it [2:19:20, 8.61s/it]
960it [2:19:28, 8.63s/it]
961it [2:19:37, 8.65s/it]
962it [2:19:46, 8.67s/it]
963it [2:19:55, 8.68s/it]
964it [2:20:03, 8.69s/it]
965it [2:20:12, 8.70s/it]
966it [2:20:21, 8.68s/it]
967it [2:20:29, 8.67s/it]
968it [2:20:38, 8.67s/it]
969it [2:20:47, 8.68s/it]
970it [2:20:55, 8.67s/it]
971it [2:21:04, 8.66s/it]
972it [2:21:13, 8.66s/it]
973it [2:21:21, 8.65s/it]
974it [2:21:30, 8.65s/it]
975it [2:21:39, 8.66s/it]
976it [2:21:47, 8.66s/it]
977it [2:21:56, 8.64s/it]
978it [2:22:05, 8.67s/it]
979it [2:22:13, 8.67s/it]
980it [2:22:22, 8.64s/it]
981it [2:22:30, 8.63s/it]
982it [2:22:39, 8.63s/it]
983it [2:22:48, 8.63s/it]
984it [2:22:56, 8.65s/it]
985it [2:23:05, 8.70s/it]
986it [2:23:14, 8.68s/it]
987it [2:23:22, 8.66s/it]
988it [2:23:31, 8.70s/it]
989it [2:23:40, 8.75s/it]
990it [2:23:49, 8.77s/it]
991it [2:23:58, 8.77s/it]
992it [2:24:07, 8.78s/it]
993it [2:24:15, 8.79s/it]
994it [2:24:24, 8.80s/it]
995it [2:24:33, 8.80s/it]
996it [2:24:42, 8.80s/it]
997it [2:24:50, 8.79s/it]
998it [2:24:59, 8.76s/it]
999it [2:25:08, 8.78s/it]
1000it [2:25:17, 8.76s/it]
1000it [2:25:17, 8.72s/it] |
|
Error counts: |
|
cysteine_to_N_cyclization: 0 |
|
⏰ Completed process in 5:43:18.524034 |
|
0it [00:00, ?it/s]
1it [00:10, 10.97s/it]
2it [00:21, 10.86s/it]
3it [00:32, 10.83s/it]
4it [00:43, 10.83s/it]
5it [00:54, 10.82s/it]
6it [01:05, 10.83s/it]
7it [01:15, 10.83s/it]
8it [01:26, 10.79s/it]
9it [01:37, 10.76s/it]
10it [01:47, 10.74s/it]
11it [01:58, 10.71s/it]
12it [02:09, 10.72s/it]
13it [02:20, 10.74s/it]
14it [02:30, 10.72s/it]
15it [02:41, 10.72s/it]
16it [02:52, 10.73s/it]
17it [03:02, 10.70s/it]
18it [03:13, 10.71s/it]
19it [03:24, 10.71s/it]
20it [03:34, 10.69s/it]
21it [03:45, 10.69s/it]
22it [03:56, 10.67s/it]
23it [04:07, 10.68s/it]
24it [04:17, 10.74s/it]
25it [04:28, 10.77s/it]
26it [04:39, 10.82s/it]
27it [04:50, 10.83s/it]
28it [05:01, 10.84s/it]
29it [05:12, 10.87s/it]
30it [05:23, 10.90s/it]
31it [05:34, 10.91s/it]
32it [05:45, 10.91s/it]
33it [05:56, 10.98s/it]
34it [06:07, 10.97s/it]
35it [06:18, 10.98s/it]
36it [06:29, 10.92s/it]
37it [06:39, 10.90s/it]
38it [06:50, 10.89s/it]
39it [07:01, 10.88s/it]
40it [07:12, 10.92s/it]
41it [07:23, 10.94s/it]
42it [07:34, 10.95s/it]
43it [07:45, 10.93s/it]
44it [07:56, 10.90s/it]
45it [08:07, 10.92s/it]
46it [08:18, 10.88s/it]
47it [08:28, 10.87s/it]
48it [08:39, 10.89s/it]
49it [08:50, 10.90s/it]
50it [09:01, 10.85s/it]
51it [09:12, 10.87s/it]
52it [09:23, 10.86s/it]
53it [09:34, 10.85s/it]
54it [09:44, 10.83s/it]
55it [09:55, 10.81s/it]
56it [10:06, 10.82s/it]
57it [10:17, 10.85s/it]
58it [10:28, 10.84s/it]
59it [10:39, 10.85s/it]
60it [10:49, 10.84s/it]
61it [11:00, 10.86s/it]
62it [11:11, 10.87s/it]
63it [11:22, 10.92s/it]
64it [11:33, 10.91s/it]
65it [11:44, 10.92s/it]
66it [11:55, 10.88s/it]
67it [12:06, 10.84s/it]
68it [12:16, 10.81s/it]
69it [12:27, 10.81s/it]
70it [12:38, 10.80s/it]
71it [12:49, 10.77s/it]
72it [12:59, 10.76s/it]
73it [13:10, 10.75s/it]
74it [13:21, 10.75s/it]
75it [13:32, 10.75s/it]
76it [13:42, 10.74s/it]
77it [13:53, 10.75s/it]
78it [14:04, 10.74s/it]
79it [14:14, 10.74s/it]
80it [14:25, 10.74s/it]
81it [14:36, 10.73s/it]
82it [14:47, 10.71s/it]
83it [14:57, 10.73s/it]
84it [15:08, 10.73s/it]
85it [15:19, 10.74s/it]
86it [15:30, 10.75s/it]
87it [15:40, 10.75s/it]
88it [15:51, 10.76s/it]
89it [16:02, 10.75s/it]
90it [16:13, 10.76s/it]
91it [16:23, 10.77s/it]
92it [16:34, 10.80s/it]
93it [16:45, 10.80s/it]
94it [16:56, 10.77s/it]
95it [17:07, 10.78s/it]
96it [17:17, 10.76s/it]
97it [17:28, 10.75s/it]
98it [17:39, 10.76s/it]
99it [17:50, 10.76s/it]
100it [18:00, 10.79s/it]
101it [18:11, 10.83s/it]
102it [18:22, 10.80s/it]
103it [18:33, 10.77s/it]
104it [18:44, 10.79s/it]
105it [18:54, 10.78s/it]
106it [19:05, 10.80s/it]
107it [19:16, 10.83s/it]
108it [19:27, 10.82s/it]
109it [19:38, 10.83s/it]
110it [19:49, 10.84s/it]
111it [19:59, 10.81s/it]
112it [20:10, 10.77s/it]
113it [20:21, 10.75s/it]
114it [20:32, 10.75s/it]
115it [20:42, 10.75s/it]
116it [20:53, 10.74s/it]
117it [21:04, 10.71s/it]
118it [21:14, 10.74s/it]
119it [21:25, 10.74s/it]
120it [21:36, 10.73s/it]
121it [21:47, 10.77s/it]
122it [21:58, 10.79s/it]
123it [22:08, 10.77s/it]
124it [22:19, 10.77s/it]
125it [22:30, 10.77s/it]
126it [22:41, 10.74s/it]
127it [22:51, 10.76s/it]
128it [23:02, 10.74s/it]
129it [23:13, 10.73s/it]
130it [23:23, 10.71s/it]
131it [23:34, 10.70s/it]
132it [23:45, 10.68s/it]
133it [23:55, 10.68s/it]
134it [24:06, 10.66s/it]
135it [24:17, 10.65s/it]
136it [24:27, 10.66s/it]
137it [24:38, 10.66s/it]
138it [24:49, 10.65s/it]
139it [24:59, 10.64s/it]
140it [25:10, 10.62s/it]
141it [25:20, 10.62s/it]
142it [25:31, 10.60s/it]
143it [25:42, 10.61s/it]
144it [25:52, 10.62s/it]
145it [26:03, 10.64s/it]
146it [26:14, 10.69s/it]
147it [26:24, 10.70s/it]
148it [26:35, 10.68s/it]
149it [26:46, 10.66s/it]
150it [26:56, 10.67s/it]
151it [27:07, 10.67s/it]
152it [27:18, 10.67s/it]
153it [27:28, 10.68s/it]
154it [27:39, 10.66s/it]
155it [27:50, 10.66s/it]
156it [28:00, 10.66s/it]
157it [28:11, 10.63s/it]
158it [28:22, 10.63s/it]
159it [28:32, 10.62s/it]
160it [28:43, 10.63s/it]
161it [28:53, 10.63s/it]
162it [29:04, 10.63s/it]
163it [29:15, 10.65s/it]
164it [29:25, 10.67s/it]
165it [29:36, 10.65s/it]
166it [29:47, 10.67s/it]
167it [29:58, 10.70s/it]
168it [30:08, 10.70s/it]
169it [30:19, 10.70s/it]
170it [30:30, 10.69s/it]
171it [30:41, 10.76s/it]
172it [30:52, 10.82s/it]
173it [31:03, 10.89s/it]
174it [31:14, 10.93s/it]
175it [31:25, 10.94s/it]
176it [31:36, 10.95s/it]
177it [31:46, 10.95s/it]
178it [31:57, 10.92s/it]
179it [32:08, 10.92s/it]
180it [32:19, 10.91s/it]
181it [32:30, 10.89s/it]
182it [32:41, 10.87s/it]
183it [32:52, 10.82s/it]
184it [33:02, 10.78s/it]
185it [33:13, 10.79s/it]
186it [33:24, 10.83s/it]
187it [33:35, 10.85s/it]
188it [33:46, 10.81s/it]
189it [33:56, 10.77s/it]
190it [34:07, 10.77s/it]
191it [34:18, 10.76s/it]
192it [34:29, 10.76s/it]
193it [34:39, 10.77s/it]
194it [34:50, 10.77s/it]
195it [35:01, 10.77s/it]
196it [35:12, 10.80s/it]
197it [35:23, 10.80s/it]
198it [35:33, 10.78s/it]
199it [35:44, 10.80s/it]
200it [35:55, 10.78s/it]
201it [36:06, 10.76s/it]
202it [36:16, 10.76s/it]
203it [36:27, 10.74s/it]
204it [36:38, 10.72s/it]
205it [36:48, 10.71s/it]
206it [36:59, 10.71s/it]
207it [37:10, 10.68s/it]
208it [37:20, 10.70s/it]
209it [37:31, 10.70s/it]
210it [37:42, 10.70s/it]
211it [37:53, 10.71s/it]
212it [38:03, 10.69s/it]
213it [38:14, 10.71s/it]
214it [38:25, 10.72s/it]
215it [38:35, 10.71s/it]
216it [38:46, 10.72s/it]
217it [38:57, 10.73s/it]
218it [39:08, 10.71s/it]
219it [39:18, 10.74s/it]
220it [39:29, 10.76s/it]
221it [39:40, 10.74s/it]
222it [39:51, 10.76s/it]
223it [40:01, 10.78s/it]
224it [40:12, 10.75s/it]
225it [40:23, 10.77s/it]
226it [40:34, 10.77s/it]
227it [40:45, 10.77s/it]
228it [40:55, 10.78s/it]
229it [41:06, 10.78s/it]
230it [41:17, 10.76s/it]
231it [41:28, 10.78s/it]
232it [41:38, 10.75s/it]
233it [41:49, 10.73s/it]
234it [42:00, 10.74s/it]
235it [42:11, 10.75s/it]
236it [42:21, 10.74s/it]
237it [42:32, 10.74s/it]
238it [42:43, 10.74s/it]
239it [42:53, 10.73s/it]
240it [43:04, 10.70s/it]
241it [43:15, 10.69s/it]
242it [43:25, 10.67s/it]
243it [43:36, 10.78s/it]
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708it [2:07:15, 10.36s/it]
709it [2:07:26, 10.36s/it]
710it [2:07:36, 10.37s/it]
711it [2:07:46, 10.36s/it]
712it [2:07:57, 10.36s/it]
713it [2:08:07, 10.36s/it]
714it [2:08:17, 10.34s/it]
715it [2:08:28, 10.30s/it]
716it [2:08:38, 10.31s/it]
717it [2:08:48, 10.30s/it]
718it [2:08:59, 10.30s/it]
719it [2:09:09, 10.31s/it]
720it [2:09:19, 10.32s/it]
721it [2:09:30, 10.32s/it]
722it [2:09:40, 10.33s/it]
723it [2:09:50, 10.33s/it]
724it [2:10:01, 10.34s/it]
725it [2:10:11, 10.32s/it]
726it [2:10:21, 10.35s/it]
727it [2:10:32, 10.34s/it]
728it [2:10:42, 10.34s/it]
729it [2:10:52, 10.35s/it]
730it [2:11:03, 10.35s/it]
731it [2:11:13, 10.35s/it]
732it [2:11:23, 10.34s/it]
733it [2:11:34, 10.34s/it]
734it [2:11:44, 10.33s/it]
735it [2:11:54, 10.33s/it]
736it [2:12:05, 10.32s/it]
737it [2:12:15, 10.32s/it]
738it [2:12:25, 10.34s/it]
739it [2:12:36, 10.34s/it]
740it [2:12:46, 10.35s/it]
741it [2:12:56, 10.34s/it]
742it [2:13:07, 10.35s/it]
743it [2:13:17, 10.32s/it]
744it [2:13:27, 10.31s/it]
745it [2:13:38, 10.31s/it]
746it [2:13:48, 10.32s/it]
747it [2:13:58, 10.31s/it]
748it [2:14:08, 10.31s/it]
749it [2:14:19, 10.31s/it]
750it [2:14:29, 10.33s/it]
751it [2:14:40, 10.33s/it]
752it [2:14:50, 10.34s/it]
753it [2:15:00, 10.32s/it]
754it [2:15:11, 10.34s/it]
755it [2:15:21, 10.35s/it]
756it [2:15:31, 10.36s/it]
757it [2:15:42, 10.36s/it]
758it [2:15:52, 10.38s/it]
759it [2:16:02, 10.37s/it]
760it [2:16:13, 10.36s/it]
761it [2:16:23, 10.36s/it]
762it [2:16:33, 10.35s/it]
763it [2:16:44, 10.35s/it]
764it [2:16:54, 10.34s/it]
765it [2:17:05, 10.35s/it]
766it [2:17:15, 10.33s/it]
767it [2:17:25, 10.35s/it]
768it [2:17:36, 10.34s/it]
769it [2:17:46, 10.35s/it]
770it [2:17:56, 10.35s/it]
771it [2:18:07, 10.35s/it]
772it [2:18:17, 10.33s/it]
773it [2:18:27, 10.33s/it]
774it [2:18:38, 10.33s/it]
775it [2:18:48, 10.33s/it]
776it [2:18:58, 10.32s/it]
777it [2:19:09, 10.34s/it]
778it [2:19:19, 10.36s/it]
779it [2:19:29, 10.34s/it]
780it [2:19:40, 10.34s/it]
781it [2:19:50, 10.35s/it]
782it [2:20:00, 10.35s/it]
783it [2:20:11, 10.36s/it]
784it [2:20:21, 10.37s/it]
785it [2:20:31, 10.37s/it]
786it [2:20:42, 10.35s/it]
787it [2:20:52, 10.34s/it]
788it [2:21:02, 10.35s/it]
789it [2:21:13, 10.34s/it]
790it [2:21:23, 10.32s/it]
791it [2:21:33, 10.32s/it]
792it [2:21:44, 10.32s/it]
793it [2:21:54, 10.33s/it]
794it [2:22:04, 10.33s/it]
795it [2:22:15, 10.33s/it]
796it [2:22:25, 10.35s/it]
797it [2:22:35, 10.34s/it]
798it [2:22:46, 10.31s/it]
799it [2:22:56, 10.31s/it]
800it [2:23:06, 10.32s/it]
801it [2:23:17, 10.32s/it]
802it [2:23:27, 10.30s/it]
803it [2:23:37, 10.31s/it]
804it [2:23:47, 10.30s/it]
805it [2:23:58, 10.30s/it]
806it [2:24:08, 10.32s/it]
807it [2:24:18, 10.32s/it]
808it [2:24:29, 10.31s/it]
809it [2:24:39, 10.29s/it]
810it [2:24:49, 10.27s/it]
811it [2:24:59, 10.28s/it]
812it [2:25:10, 10.29s/it]
813it [2:25:20, 10.30s/it]
814it [2:25:30, 10.31s/it]
815it [2:25:41, 10.31s/it]
816it [2:25:51, 10.32s/it]
817it [2:26:01, 10.32s/it]
818it [2:26:12, 10.31s/it]
819it [2:26:22, 10.33s/it]
820it [2:26:32, 10.31s/it]
821it [2:26:43, 10.31s/it]
822it [2:26:53, 10.33s/it]
823it [2:27:03, 10.33s/it]
824it [2:27:14, 10.32s/it]
825it [2:27:24, 10.32s/it]
826it [2:27:34, 10.32s/it]
827it [2:27:45, 10.31s/it]
828it [2:27:55, 10.32s/it]
829it [2:28:05, 10.32s/it]
830it [2:28:16, 10.32s/it]
831it [2:28:26, 10.33s/it]
832it [2:28:36, 10.33s/it]
833it [2:28:47, 10.33s/it]
834it [2:28:57, 10.32s/it]
835it [2:29:07, 10.33s/it]
836it [2:29:18, 10.34s/it]
837it [2:29:28, 10.34s/it]
838it [2:29:38, 10.34s/it]
839it [2:29:49, 10.32s/it]
840it [2:29:59, 10.32s/it]
841it [2:30:09, 10.33s/it]
842it [2:30:20, 10.32s/it]
843it [2:30:30, 10.31s/it]
844it [2:30:40, 10.32s/it]
845it [2:30:51, 10.33s/it]
846it [2:31:01, 10.32s/it]
847it [2:31:11, 10.30s/it]
848it [2:31:21, 10.31s/it]
849it [2:31:32, 10.30s/it]
850it [2:31:42, 10.31s/it]
851it [2:31:52, 10.32s/it]
852it [2:32:03, 10.33s/it]
853it [2:32:13, 10.32s/it]
854it [2:32:23, 10.32s/it]
855it [2:32:34, 10.33s/it]
856it [2:32:44, 10.33s/it]
857it [2:32:54, 10.32s/it]
858it [2:33:05, 10.31s/it]
859it [2:33:15, 10.30s/it]
860it [2:33:25, 10.31s/it]
861it [2:33:35, 10.31s/it]
862it [2:33:46, 10.30s/it]
863it [2:33:56, 10.31s/it]
864it [2:34:06, 10.31s/it]
865it [2:34:17, 10.30s/it]
866it [2:34:27, 10.29s/it]
867it [2:34:37, 10.30s/it]
868it [2:34:48, 10.33s/it]
869it [2:34:58, 10.35s/it]
870it [2:35:08, 10.35s/it]
871it [2:35:19, 10.34s/it]
872it [2:35:29, 10.34s/it]
873it [2:35:39, 10.31s/it]
874it [2:35:50, 10.30s/it]
875it [2:36:00, 10.30s/it]
876it [2:36:10, 10.31s/it]
877it [2:36:21, 10.30s/it]
878it [2:36:31, 10.30s/it]
879it [2:36:41, 10.32s/it]
880it [2:36:52, 10.33s/it]
881it [2:37:02, 10.32s/it]
882it [2:37:12, 10.33s/it]
883it [2:37:22, 10.32s/it]
884it [2:37:33, 10.34s/it]
885it [2:37:43, 10.34s/it]
886it [2:37:54, 10.35s/it]
887it [2:38:04, 10.36s/it]
888it [2:38:14, 10.35s/it]
889it [2:38:25, 10.34s/it]
890it [2:38:35, 10.32s/it]
891it [2:38:45, 10.28s/it]
892it [2:38:55, 10.28s/it]
893it [2:39:06, 10.29s/it]
894it [2:39:16, 10.29s/it]
895it [2:39:26, 10.29s/it]
896it [2:39:37, 10.30s/it]
897it [2:39:47, 10.31s/it]
898it [2:39:57, 10.30s/it]
899it [2:40:07, 10.30s/it]
900it [2:40:18, 10.30s/it]
901it [2:40:28, 10.31s/it]
902it [2:40:38, 10.31s/it]
903it [2:40:49, 10.32s/it]
904it [2:40:59, 10.31s/it]
905it [2:41:09, 10.30s/it]
906it [2:41:20, 10.31s/it]
907it [2:41:30, 10.30s/it]
908it [2:41:40, 10.32s/it]
909it [2:41:51, 10.32s/it]
910it [2:42:01, 10.31s/it]
911it [2:42:11, 10.32s/it]
912it [2:42:22, 10.30s/it]
913it [2:42:32, 10.31s/it]
914it [2:42:42, 10.31s/it]
915it [2:42:52, 10.32s/it]
916it [2:43:03, 10.33s/it]
917it [2:43:13, 10.31s/it]
918it [2:43:23, 10.30s/it]
919it [2:43:34, 10.27s/it]
920it [2:43:44, 10.29s/it]
921it [2:43:54, 10.30s/it]
922it [2:44:05, 10.28s/it]
923it [2:44:15, 10.29s/it]
924it [2:44:25, 10.28s/it]
925it [2:44:35, 10.28s/it]
926it [2:44:46, 10.30s/it]
927it [2:44:56, 10.30s/it]
928it [2:45:06, 10.28s/it]
929it [2:45:17, 10.29s/it]
930it [2:45:27, 10.30s/it]
931it [2:45:37, 10.32s/it]
932it [2:45:48, 10.34s/it]
933it [2:45:58, 10.34s/it]
934it [2:46:08, 10.33s/it]
935it [2:46:19, 10.33s/it]
936it [2:46:29, 10.33s/it]
937it [2:46:39, 10.33s/it]
938it [2:46:50, 10.32s/it]
939it [2:47:00, 10.31s/it]
940it [2:47:10, 10.30s/it]
941it [2:47:20, 10.30s/it]
942it [2:47:31, 10.31s/it]
943it [2:47:41, 10.31s/it]
944it [2:47:51, 10.31s/it]
945it [2:48:02, 10.32s/it]
946it [2:48:12, 10.32s/it]
947it [2:48:22, 10.33s/it]
948it [2:48:33, 10.36s/it]
949it [2:48:43, 10.37s/it]
950it [2:48:54, 10.36s/it]
951it [2:49:04, 10.37s/it]
952it [2:49:14, 10.39s/it]
953it [2:49:25, 10.38s/it]
954it [2:49:35, 10.39s/it]
955it [2:49:45, 10.38s/it]
956it [2:49:56, 10.37s/it]
957it [2:50:06, 10.36s/it]
958it [2:50:16, 10.35s/it]
959it [2:50:27, 10.35s/it]
960it [2:50:37, 10.35s/it]
961it [2:50:48, 10.35s/it]
962it [2:50:58, 10.36s/it]
963it [2:51:08, 10.40s/it]
964it [2:51:19, 10.40s/it]
965it [2:51:29, 10.39s/it]
966it [2:51:40, 10.39s/it]
967it [2:51:50, 10.35s/it]
968it [2:52:00, 10.34s/it]
969it [2:52:10, 10.34s/it]
970it [2:52:21, 10.34s/it]
971it [2:52:31, 10.32s/it]
972it [2:52:41, 10.32s/it]
973it [2:52:52, 10.30s/it]
974it [2:53:02, 10.27s/it]
975it [2:53:12, 10.31s/it]
976it [2:53:23, 10.30s/it]
977it [2:53:33, 10.29s/it]
978it [2:53:43, 10.30s/it]
979it [2:53:54, 10.32s/it]
980it [2:54:04, 10.33s/it]
981it [2:54:14, 10.32s/it]
982it [2:54:25, 10.33s/it]
983it [2:54:35, 10.33s/it]
984it [2:54:45, 10.33s/it]
985it [2:54:56, 10.34s/it]
986it [2:55:06, 10.35s/it]
987it [2:55:16, 10.35s/it]
988it [2:55:27, 10.35s/it]
989it [2:55:37, 10.36s/it]
990it [2:55:47, 10.36s/it]
991it [2:55:58, 10.36s/it]
992it [2:56:08, 10.36s/it]
993it [2:56:18, 10.38s/it]
994it [2:56:29, 10.38s/it]
995it [2:56:39, 10.36s/it]
996it [2:56:50, 10.38s/it]
997it [2:57:00, 10.36s/it]
998it [2:57:10, 10.37s/it]
999it [2:57:21, 10.37s/it]
1000it [2:57:31, 10.38s/it]
1000it [2:57:31, 10.65s/it] |
|
Error counts: |
|
cyclic_id: 0 |
|
cyclic_inchikey: 0 |
|
cyclic_scaffold: 0 |
|
cyclic_mwt: 0 |
|
cyclic_clogp: 0 |
|
cyclic_tpsa: 0 |
|
⏰ Completed process in 8:40:51.140476 |
|
0it [00:00, ?it/s]
1it [00:00, 9.70it/s]
2it [00:00, 9.35it/s]
3it [00:00, 9.40it/s]
4it [00:00, 9.47it/s]
5it [00:00, 9.44it/s]
6it [00:00, 9.44it/s]
7it [00:00, 9.48it/s]
8it [00:00, 9.50it/s]
9it [00:00, 9.53it/s]
10it [00:01, 9.52it/s]
11it [00:01, 9.52it/s]
12it [00:01, 9.51it/s]
13it [00:01, 9.51it/s]
14it [00:01, 9.53it/s]
15it [00:01, 9.56it/s]
16it [00:01, 9.51it/s]
17it [00:01, 9.50it/s]
18it [00:01, 9.50it/s]
19it [00:02, 9.49it/s]
20it [00:02, 9.49it/s]
21it [00:02, 9.53it/s]
22it [00:02, 9.52it/s]
23it [00:02, 9.55it/s]
24it [00:02, 9.50it/s]
25it [00:02, 9.49it/s]
26it [00:02, 9.49it/s]
27it [00:02, 9.53it/s]
28it [00:02, 9.51it/s]
29it [00:03, 9.51it/s]
30it [00:03, 9.54it/s]
31it [00:03, 9.50it/s]
32it [00:03, 9.48it/s]
33it [00:03, 9.51it/s]
34it [00:03, 9.51it/s]
35it [00:03, 9.50it/s]
36it [00:03, 9.51it/s]
37it [00:03, 9.50it/s]
38it [00:03, 9.52it/s]
39it [00:04, 9.51it/s]
40it [00:04, 9.47it/s]
41it [00:04, 9.51it/s]
42it [00:04, 9.52it/s]
43it [00:04, 9.52it/s]
44it [00:04, 9.54it/s]
45it [00:04, 9.59it/s]
46it [00:04, 9.60it/s]
47it [00:04, 9.54it/s]
48it [00:05, 9.53it/s]
49it [00:05, 9.53it/s]
50it [00:05, 9.55it/s]
51it [00:05, 9.45it/s]
52it [00:05, 9.46it/s]
53it [00:05, 9.47it/s]
54it [00:05, 9.44it/s]
55it [00:05, 9.50it/s]
56it [00:05, 9.47it/s]
57it [00:05, 9.48it/s]
58it [00:06, 9.49it/s]
59it [00:06, 9.47it/s]
60it [00:06, 9.48it/s]
61it [00:06, 9.50it/s]
62it [00:06, 9.48it/s]
63it [00:06, 9.49it/s]
64it [00:06, 9.51it/s]
65it [00:06, 9.49it/s]
66it [00:06, 9.49it/s]
67it [00:07, 9.50it/s]
68it [00:07, 9.53it/s]
69it [00:07, 9.53it/s]
70it [00:07, 9.50it/s]
71it [00:07, 9.52it/s]
72it [00:07, 9.51it/s]
73it [00:07, 9.45it/s]
74it [00:07, 9.46it/s]
75it [00:07, 9.48it/s]
76it [00:08, 9.42it/s]
77it [00:08, 9.43it/s]
78it [00:08, 9.46it/s]
79it [00:08, 9.50it/s]
80it [00:08, 9.49it/s]
81it [00:08, 9.48it/s]
82it [00:08, 9.49it/s]
83it [00:08, 9.52it/s]
84it [00:08, 9.55it/s]
85it [00:08, 9.52it/s]
86it [00:09, 9.52it/s]
87it [00:09, 9.52it/s]
88it [00:09, 9.50it/s]
89it [00:09, 9.51it/s]
90it [00:09, 9.52it/s]
91it [00:09, 9.48it/s]
92it [00:09, 9.46it/s]
93it [00:09, 9.47it/s]
94it [00:09, 9.47it/s]
95it [00:10, 9.44it/s]
96it [00:10, 9.43it/s]
97it [00:10, 9.44it/s]
98it [00:10, 9.44it/s]
99it [00:10, 9.43it/s]
100it [00:10, 9.44it/s]
101it [00:10, 9.42it/s]
102it [00:10, 9.44it/s]
103it [00:10, 9.45it/s]
104it [00:10, 9.47it/s]
105it [00:11, 9.46it/s]
106it [00:11, 9.47it/s]
107it [00:11, 9.49it/s]
108it [00:11, 9.52it/s]
109it [00:11, 9.51it/s]
110it [00:11, 9.50it/s]
111it [00:11, 9.48it/s]
112it [00:11, 9.49it/s]
113it [00:11, 9.45it/s]
114it [00:12, 9.40it/s]
115it [00:12, 9.39it/s]
116it [00:12, 9.42it/s]
117it [00:12, 9.37it/s]
118it [00:12, 9.37it/s]
119it [00:12, 9.40it/s]
120it [00:12, 9.44it/s]
121it [00:12, 9.46it/s]
122it [00:12, 9.44it/s]
123it [00:12, 9.43it/s]
124it [00:13, 9.39it/s]
125it [00:13, 9.34it/s]
126it [00:13, 9.37it/s]
127it [00:13, 9.42it/s]
128it [00:13, 9.46it/s]
129it [00:13, 9.48it/s]
130it [00:13, 9.46it/s]
131it [00:13, 9.44it/s]
132it [00:13, 9.49it/s]
133it [00:14, 9.48it/s]
134it [00:14, 9.44it/s]
135it [00:14, 9.46it/s]
136it [00:14, 9.50it/s]
137it [00:14, 9.47it/s]
138it [00:14, 9.47it/s]
139it [00:14, 9.50it/s]
140it [00:14, 9.48it/s]
141it [00:14, 9.49it/s]
142it [00:14, 9.48it/s]
143it [00:15, 9.49it/s]
144it [00:15, 9.48it/s]
145it [00:15, 9.47it/s]
146it [00:15, 9.47it/s]
147it [00:15, 9.46it/s]
148it [00:15, 9.47it/s]
149it [00:15, 9.49it/s]
150it [00:15, 9.49it/s]
151it [00:15, 9.44it/s]
152it [00:16, 9.44it/s]
153it [00:16, 9.49it/s]
154it [00:16, 9.47it/s]
155it [00:16, 9.49it/s]
156it [00:16, 9.49it/s]
157it [00:16, 9.50it/s]
158it [00:16, 9.47it/s]
159it [00:16, 9.45it/s]
160it [00:16, 9.48it/s]
161it [00:16, 9.50it/s]
162it [00:17, 9.47it/s]
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1000it [01:45, 9.44it/s] |
|
Split counts: |
|
train: 674000 |
|
test: 164000 |
|
validation: 162000 |
|
⏰ Completed process in 8:42:38.262923 |
|
++ date |
|
+ echo 'Sat 2 Nov 00:37:00 GMT 2024 :: 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz' |
|
+ AWK_SCRIPT='NR == 1 { n=split($0,h); for(i=1;i<=n;i++) col[h[i]]=i; print $0 }; ( NR > 1 && $col[c1] == "True" ) { print $0 }' |
|
+ for split in train test validation |
|
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ split_dir=20241101_peptides_6-12x100M/train |
|
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz .csv.gz |
|
+ split_file=20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ mkdir -p 20241101_peptides_6-12x100M/train |
|
++ date |
|
+ echo 'Sat 2 Nov 00:37:00 GMT 2024 :: Saving train...' |
|
Sat 2 Nov 00:37:00 GMT 2024 :: Saving train... |
|
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ gzip --best |
|
+ awk -F, -v OFS=, -v c1=is_train 'NR == 1 { n=split($0,h); for(i=1;i<=n;i++) col[h[i]]=i; print $0 }; ( NR > 1 && $col[c1] == "True" ) { print $0 }' |
|
++ date |
|
+ echo 'Sat 2 Nov 00:37:59 GMT 2024 :: 20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz' |
|
+ for split in train test validation |
|
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ split_dir=20241101_peptides_6-12x100M/test |
|
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz .csv.gz |
|
+ split_file=20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ mkdir -p 20241101_peptides_6-12x100M/test |
|
++ date |
|
+ echo 'Sat 2 Nov 00:37:59 GMT 2024 :: Saving test...' |
|
Sat 2 Nov 00:37:59 GMT 2024 :: Saving test... |
|
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ gzip --best |
|
+ awk -F, -v OFS=, -v c1=is_test 'NR == 1 { n=split($0,h); for(i=1;i<=n;i++) col[h[i]]=i; print $0 }; ( NR > 1 && $col[c1] == "True" ) { print $0 }' |
|
++ date |
|
+ echo 'Sat 2 Nov 00:38:24 GMT 2024 :: 20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz' |
|
+ for split in train test validation |
|
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ split_dir=20241101_peptides_6-12x100M/validation |
|
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz .csv.gz |
|
+ split_file=20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ mkdir -p 20241101_peptides_6-12x100M/validation |
|
++ date |
|
+ echo 'Sat 2 Nov 00:38:24 GMT 2024 :: Saving validation...' |
|
Sat 2 Nov 00:38:24 GMT 2024 :: Saving validation... |
|
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz |
|
+ gzip --best |
|
+ awk -F, -v OFS=, -v c1=is_validation 'NR == 1 { n=split($0,h); for(i=1;i<=n;i++) col[h[i]]=i; print $0 }; ( NR > 1 && $col[c1] == "True" ) { print $0 }' |
|
++ date |
|
+ echo 'Sat 2 Nov 00:38:49 GMT 2024 :: 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz' |
|
+ '[' -e 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz.success ']' |
|
+ rm 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-3000000-4000000.csv.gz.success |
|
+ set +x |
|
Sat 2 Nov 00:38:49 GMT 2024 > Peptide generation complete |
|
|
|
|
