20241101_peptides_6-12x100M_l-10_n-100000000_slice-26000000-27000000.log

Fri  1 Nov 15:58:11 GMT 2024 > Generating peptides on cn079
GNU bash, version 4.4.20(1)-release (x86_64-redhat-linux-gnu)
Copyright (C) 2016 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>

This is free software; you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.
Fri  1 Nov 15:58:11 GMT 2024 > Running /camp/apps/eb/software/Anaconda3/2023.03/bin/python : Python 3.10.10
Fri  1 Nov 15:58:11 GMT 2024 > Using Conda from .
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Fri  1 Nov 15:58:11 GMT 2024 > Seed = 1; length = 10; max. number = 100000000; slice = 26000000 to 27000000; output dir. = 20241101_peptides_6-12x100M
Fri  1 Nov 15:58:11 GMT 2024 > There are 10240000000000 peptides of length 10; generating 100000000 (0.000976563 %)
Fri  1 Nov 15:58:11 GMT 2024 > Saving a slice to 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz...
+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 26000000 27000000
+ tr '	' ,
+ schemist react --column SMILES --reaction cysteine_to_N_cyclization
+ schemist convert --column cysteine_to_N_cyclization --to id inchikey scaffold mwt clogp tpsa --prefix cyclic_ --options prefix=SCB-
+ gzip --best
+ schemist split --type random --train 0.7 --test 0.15 --column cysteine_to_N_cyclization --seed 1
+ schemist convert --column SMILES --to id inchikey scaffold mwt clogp tpsa --prefix linear_ --options prefix=SCB-
🚀 Enumerating peptides with the following parameters:
	subcommand: enumerate
	output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
	format: None
	to: SMILES
	options: None
	alphabet: GALVITSMCPFYWHKRDENQ
	max_length: 10
	min_length: None
	number: 9.76563e-06
	slice: ['26000000', '27000000']
	seed: 1
	prefix: GY
	suffix: CGSGSGS
	type: aa
	d_aa_only: False
	include_d_aa: False
	func: <function _enum at 0x7f723f4b7880>
Sampling 100000051 (0.000976562998046875 %) peptides from length 10 to 10 (10240000000000 combinations). Probability of collision if drawing randomly is 1.0, with 976.9924758407456 (0.000976991977574837 %) collisions on average.
> Executing naive sampling. 

0it [00:00, ?it/s]🚀 Converting between string representations with the following parameters:
	subcommand: convert
	output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
	format: None
	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
	representation: SMILES
	column: cysteine_to_N_cyclization
	prefix: cyclic_
	to: ['id', 'inchikey', 'scaffold', 'mwt', 'clogp', 'tpsa']
	options: ['prefix=SCB-']
	func: <function _convert at 0x7f54d93e7240>
🚀 Reacting peptides with the following parameters:
	subcommand: react
	output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
	format: None
	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
	representation: SMILES
	column: SMILES
	name: None
	reaction: ['cysteine_to_N_cyclization']
	func: <function _react at 0x7fe9050979c0>
🚀 Converting between string representations with the following parameters:
	subcommand: convert
	output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
	format: None
	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
	representation: SMILES
	column: SMILES
	prefix: linear_
	to: ['id', 'inchikey', 'scaffold', 'mwt', 'clogp', 'tpsa']
	options: ['prefix=SCB-']
	func: <function _convert at 0x7ff52d33b240>
🚀 Splitting table with the following parameters:
	subcommand: split
	output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
	format: None
	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
	representation: SMILES
	column: cysteine_to_N_cyclization
	prefix: None
	type: random
	train: 0.7
	test: 0.15
	seed: 1
	func: <function _split at 0x7f55d6e8f4c0>

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865it [22:33,  1.53s/it]
866it [22:34,  1.56s/it]
867it [22:36,  1.53s/it]
868it [22:37,  1.46s/it]
869it [22:39,  1.51s/it]
870it [22:40,  1.56s/it]
871it [22:42,  1.54s/it]
872it [22:43,  1.50s/it]
873it [22:45,  1.50s/it]
874it [22:46,  1.55s/it]
875it [22:48,  1.59s/it]
876it [22:49,  1.54s/it]
877it [22:51,  1.50s/it]
878it [22:52,  1.53s/it]
879it [22:54,  1.59s/it]
880it [22:56,  1.57s/it]
881it [22:57,  1.52s/it]
882it [22:59,  1.51s/it]
883it [23:00,  1.56s/it]
884it [23:02,  1.59s/it]
885it [23:03,  1.54s/it]
886it [23:05,  1.52s/it]
887it [23:06,  1.56s/it]
888it [23:08,  1.56s/it]
889it [23:09,  1.52s/it]
890it [23:11,  1.48s/it]
891it [23:12,  1.51s/it]
892it [23:14,  1.56s/it]
893it [23:15,  1.51s/it]
894it [23:17,  1.48s/it]
895it [23:18,  1.48s/it]
896it [23:20,  1.53s/it]
897it [23:22,  1.55s/it]
898it [23:23,  1.50s/it]
899it [23:24,  1.48s/it]
900it [23:26,  1.53s/it]
901it [23:28,  1.61s/it]
902it [23:29,  1.57s/it]
903it [23:31,  1.52s/it]
904it [23:32,  1.56s/it]
905it [23:34,  1.59s/it]
906it [23:36,  1.55s/it]
907it [23:37,  1.50s/it]
908it [23:38,  1.49s/it]
909it [23:40,  1.56s/it]
910it [23:42,  1.60s/it]
911it [23:43,  1.54s/it]
912it [23:45,  1.50s/it]
913it [23:46,  1.54s/it]
914it [23:48,  1.58s/it]
915it [23:49,  1.54s/it]
916it [23:51,  1.48s/it]
917it [23:52,  1.52s/it]
918it [23:54,  1.55s/it]
919it [23:55,  1.52s/it]
920it [23:57,  1.47s/it]
921it [23:58,  1.50s/it]
922it [24:00,  1.54s/it]
923it [24:02,  1.56s/it]
924it [24:03,  1.51s/it]
925it [24:04,  1.48s/it]
926it [24:06,  1.51s/it]
927it [24:08,  1.58s/it]
928it [24:09,  1.54s/it]
929it [24:10,  1.49s/it]
930it [24:12,  1.46s/it]
931it [24:13,  1.51s/it]
932it [24:15,  1.52s/it]
933it [24:16,  1.47s/it]
934it [24:18,  1.44s/it]
935it [24:19,  1.50s/it]
936it [24:21,  1.54s/it]
937it [24:22,  1.49s/it]
938it [24:24,  1.44s/it]
939it [24:25,  1.50s/it]
940it [24:27,  1.54s/it]
941it [24:28,  1.50s/it]
942it [24:30,  1.44s/it]
943it [24:31,  1.45s/it]
944it [24:33,  1.50s/it]
945it [24:34,  1.48s/it]
946it [24:36,  1.43s/it]
947it [24:37,  1.41s/it]
948it [24:39,  1.48s/it]
949it [24:40,  1.52s/it]
950it [24:42,  1.47s/it]
951it [24:43,  1.42s/it]
952it [24:44,  1.46s/it]
953it [24:46,  1.50s/it]
954it [24:47,  1.47s/it]
955it [24:49,  1.42s/it]
956it [24:50,  1.47s/it]
957it [24:52,  1.51s/it]
958it [24:53,  1.47s/it]
959it [24:55,  1.43s/it]
960it [24:56,  1.44s/it]
961it [24:58,  1.51s/it]
962it [24:59,  1.49s/it]
963it [25:00,  1.43s/it]
964it [25:02,  1.42s/it]
965it [25:03,  1.48s/it]
966it [25:05,  1.50s/it]
967it [25:06,  1.45s/it]
968it [25:08,  1.42s/it]
969it [25:09,  1.47s/it]
970it [25:11,  1.49s/it]
971it [25:12,  1.44s/it]
972it [25:14,  1.41s/it]
973it [25:15,  1.46s/it]
974it [25:17,  1.52s/it]
975it [25:18,  1.46s/it]
976it [25:19,  1.43s/it]
977it [25:21,  1.44s/it]
978it [25:23,  1.52s/it]
979it [25:24,  1.49s/it]
980it [25:25,  1.43s/it]
981it [25:27,  1.43s/it]
982it [25:28,  1.50s/it]
983it [25:30,  1.49s/it]
984it [25:31,  1.44s/it]
985it [25:33,  1.42s/it]
986it [25:34,  1.47s/it]
987it [25:36,  1.53s/it]
988it [25:37,  1.47s/it]
989it [25:38,  1.43s/it]
990it [25:40,  1.47s/it]
991it [25:42,  1.53s/it]
992it [25:43,  1.48s/it]
993it [25:44,  1.44s/it]
994it [25:46,  1.44s/it]
995it [25:48,  1.52s/it]
996it [25:49,  1.53s/it]
997it [25:50,  1.46s/it]
998it [25:52,  1.43s/it]
999it [25:53,  1.47s/it]
1000it [25:55,  1.51s/it]
1000it [25:55,  1.56s/it]
Enumerated peptides:
	Number of peptides: 1000000
Conversion errors:
	SMILES: 0
⏰ Completed process in 0:25:55.490685

0it [00:00, ?it/s]
1it [00:12, 12.65s/it]
2it [00:25, 12.62s/it]
3it [00:37, 12.66s/it]
4it [00:50, 12.60s/it]
5it [01:02, 12.57s/it]
6it [01:15, 12.52s/it]
7it [01:27, 12.45s/it]
8it [01:40, 12.41s/it]
9it [01:52, 12.41s/it]
10it [02:04, 12.39s/it]
11it [02:17, 12.38s/it]
12it [02:29, 12.41s/it]
13it [02:42, 12.40s/it]
14it [02:54, 12.39s/it]
15it [03:06, 12.35s/it]
16it [03:19, 12.39s/it]
17it [03:31, 12.39s/it]
18it [03:43, 12.38s/it]
19it [03:56, 12.35s/it]
20it [04:08, 12.34s/it]
21it [04:20, 12.34s/it]
22it [04:33, 12.32s/it]
23it [04:45, 12.34s/it]
24it [04:57, 12.29s/it]
25it [05:10, 12.32s/it]
26it [05:22, 12.34s/it]
27it [05:34, 12.29s/it]
28it [05:46, 12.30s/it]
29it [05:59, 12.29s/it]
30it [06:11, 12.33s/it]
31it [06:23, 12.29s/it]
32it [06:36, 12.28s/it]
33it [06:48, 12.25s/it]
34it [07:00, 12.25s/it]
35it [07:12, 12.29s/it]
36it [07:25, 12.31s/it]
37it [07:37, 12.43s/it]
38it [07:50, 12.56s/it]
39it [08:03, 12.66s/it]
40it [08:16, 12.77s/it]
41it [08:29, 12.92s/it]
42it [08:43, 12.97s/it]
43it [08:56, 13.08s/it]
44it [09:09, 13.02s/it]
45it [09:22, 12.98s/it]
46it [09:35, 12.97s/it]
47it [09:48, 12.98s/it]
48it [10:01, 13.00s/it]
49it [10:13, 12.95s/it]
50it [10:26, 12.95s/it]
51it [10:39, 12.89s/it]
52it [10:52, 12.91s/it]
53it [11:05, 12.92s/it]
54it [11:18, 12.91s/it]
55it [11:31, 12.91s/it]
56it [11:44, 12.93s/it]
57it [11:57, 12.92s/it]
58it [12:10, 12.87s/it]
59it [12:22, 12.82s/it]
60it [12:35, 12.83s/it]
61it [12:48, 12.77s/it]
62it [13:01, 12.81s/it]
63it [13:14, 12.83s/it]
64it [13:26, 12.82s/it]
65it [13:39, 12.85s/it]
66it [13:52, 12.92s/it]
67it [14:05, 12.92s/it]
68it [14:18, 12.92s/it]
69it [14:31, 12.92s/it]
70it [14:44, 12.91s/it]
71it [14:57, 12.92s/it]
72it [15:10, 13.04s/it]
73it [15:23, 13.05s/it]
74it [15:37, 13.11s/it]
75it [15:49, 13.06s/it]
76it [16:02, 13.04s/it]
77it [16:15, 13.03s/it]
78it [16:28, 13.00s/it]
79it [16:41, 12.92s/it]
80it [16:54, 12.83s/it]
81it [17:07, 12.82s/it]
82it [17:20, 12.86s/it]
83it [17:32, 12.78s/it]
84it [17:45, 12.83s/it]
85it [17:58, 12.83s/it]
86it [18:11, 12.84s/it]
87it [18:24, 12.85s/it]
88it [18:36, 12.85s/it]
89it [18:49, 12.84s/it]
90it [19:02, 12.89s/it]
91it [19:15, 12.85s/it]
92it [19:28, 12.87s/it]
93it [19:41, 12.80s/it]
94it [19:53, 12.73s/it]
95it [20:06, 12.74s/it]
96it [20:18, 12.64s/it]
97it [20:31, 12.73s/it]
98it [20:44, 12.77s/it]
99it [20:57, 12.79s/it]
100it [21:10, 12.71s/it]
101it [21:23, 12.82s/it]
102it [21:35, 12.76s/it]
103it [21:48, 12.74s/it]
104it [22:01, 12.75s/it]
105it [22:13, 12.73s/it]
106it [22:26, 12.71s/it]
107it [22:39, 12.72s/it]
108it [22:52, 12.73s/it]
109it [23:04, 12.68s/it]
110it [23:17, 12.72s/it]
111it [23:30, 12.76s/it]
112it [23:43, 12.83s/it]
113it [23:55, 12.81s/it]
114it [24:08, 12.77s/it]
115it [24:21, 12.71s/it]
116it [24:34, 12.77s/it]
117it [24:46, 12.65s/it]
118it [24:59, 12.72s/it]
119it [25:12, 12.75s/it]
120it [25:25, 12.84s/it]
121it [25:37, 12.77s/it]
122it [25:50, 12.77s/it]
123it [26:03, 12.79s/it]
124it [26:16, 12.78s/it]
125it [26:28, 12.76s/it]
126it [26:41, 12.79s/it]
127it [26:54, 12.79s/it]
128it [27:07, 12.86s/it]
129it [27:20, 12.94s/it]
130it [27:34, 13.04s/it]
131it [27:47, 13.05s/it]
132it [28:00, 13.02s/it]
133it [28:12, 12.93s/it]
134it [28:25, 12.87s/it]
135it [28:38, 12.83s/it]
136it [28:51, 12.82s/it]
137it [29:03, 12.86s/it]
138it [29:16, 12.86s/it]
139it [29:29, 12.83s/it]
140it [29:42, 12.84s/it]
141it [29:55, 12.85s/it]
142it [30:08, 12.93s/it]
143it [30:21, 12.98s/it]
144it [30:34, 12.97s/it]
145it [30:47, 12.99s/it]
146it [31:00, 13.03s/it]
147it [31:13, 13.10s/it]
148it [31:27, 13.10s/it]
149it [31:40, 13.16s/it]
150it [31:53, 13.06s/it]
151it [32:06, 13.05s/it]
152it [32:19, 13.03s/it]
153it [32:32, 13.01s/it]
154it [32:45, 13.05s/it]
155it [32:57, 12.94s/it]
156it [33:10, 12.93s/it]
157it [33:23, 12.96s/it]
158it [33:37, 13.02s/it]
159it [33:49, 12.98s/it]
160it [34:02, 12.93s/it]
161it [34:15, 12.92s/it]
162it [34:29, 13.07s/it]
163it [34:42, 13.07s/it]
164it [34:55, 13.13s/it]
165it [35:08, 13.08s/it]
166it [35:19, 12.57s/it]
167it [35:31, 12.27s/it]
168it [35:43, 12.36s/it]
169it [35:56, 12.55s/it]
170it [36:09, 12.66s/it]
171it [36:22, 12.73s/it]
172it [36:35, 12.84s/it]
173it [36:48, 12.76s/it]
174it [37:01, 12.82s/it]
175it [37:14, 12.83s/it]
176it [37:26, 12.78s/it]
177it [37:39, 12.75s/it]
178it [37:52, 12.70s/it]
179it [38:05, 12.79s/it]
180it [38:18, 12.93s/it]
181it [38:32, 13.22s/it]
182it [38:45, 13.21s/it]
183it [38:58, 13.13s/it]
184it [39:11, 13.01s/it]
185it [39:24, 13.01s/it]
186it [39:36, 12.96s/it]
187it [39:50, 13.08s/it]
188it [40:03, 12.98s/it]
189it [40:15, 12.92s/it]
190it [40:28, 12.88s/it]
191it [40:41, 12.93s/it]
192it [40:54, 12.93s/it]
193it [41:07, 12.97s/it]
194it [41:20, 12.97s/it]
195it [41:33, 13.03s/it]
196it [41:46, 13.00s/it]
197it [41:59, 12.91s/it]
198it [42:12, 12.90s/it]
199it [42:25, 12.92s/it]
200it [42:38, 12.90s/it]
201it [42:51, 12.94s/it]
202it [43:03, 12.81s/it]
203it [43:16, 12.78s/it]
204it [43:29, 12.84s/it]
205it [43:41, 12.72s/it]
206it [43:54, 12.73s/it]
207it [44:07, 12.76s/it]
208it [44:20, 12.73s/it]
209it [44:32, 12.71s/it]
210it [44:45, 12.67s/it]
211it [44:57, 12.64s/it]
212it [45:10, 12.66s/it]
213it [45:23, 12.72s/it]
214it [45:36, 12.78s/it]
215it [45:49, 12.85s/it]
216it [46:02, 12.82s/it]
217it [46:14, 12.78s/it]
218it [46:27, 12.74s/it]
219it [46:39, 12.67s/it]
220it [46:52, 12.67s/it]
221it [47:05, 12.67s/it]
222it [47:17, 12.59s/it]
223it [47:30, 12.63s/it]
224it [47:43, 12.67s/it]
225it [47:55, 12.66s/it]
226it [48:08, 12.63s/it]
227it [48:20, 12.60s/it]
228it [48:33, 12.56s/it]
229it [48:46, 12.58s/it]
230it [48:58, 12.60s/it]
231it [49:11, 12.65s/it]
232it [49:24, 12.67s/it]
233it [49:37, 12.77s/it]
234it [49:49, 12.79s/it]
235it [50:02, 12.80s/it]
236it [50:15, 12.82s/it]
237it [50:28, 12.77s/it]
238it [50:41, 12.78s/it]
239it [50:53, 12.76s/it]
240it [51:06, 12.82s/it]
241it [51:19, 12.75s/it]
242it [51:32, 12.77s/it]
243it [51:45, 12.82s/it]
244it [51:58, 12.89s/it]
245it [52:11, 12.95s/it]
246it [52:24, 12.91s/it]
247it [52:36, 12.90s/it]
248it [52:49, 12.93s/it]
249it [53:02, 12.94s/it]
250it [53:15, 12.97s/it]
251it [53:28, 12.96s/it]
252it [53:42, 13.04s/it]
253it [53:55, 13.05s/it]
254it [54:08, 13.02s/it]
255it [54:21, 12.98s/it]
256it [54:33, 12.92s/it]
257it [54:46, 12.87s/it]
258it [54:59, 12.83s/it]
259it [55:12, 12.83s/it]
260it [55:24, 12.75s/it]
261it [55:37, 12.71s/it]
262it [55:50, 12.72s/it]
263it [56:02, 12.72s/it]
264it [56:15, 12.64s/it]
265it [56:27, 12.51s/it]
266it [56:40, 12.54s/it]
267it [56:52, 12.60s/it]
268it [57:05, 12.71s/it]
269it [57:18, 12.77s/it]
270it [57:31, 12.74s/it]
271it [57:44, 12.75s/it]
272it [57:57, 12.80s/it]
273it [58:09, 12.83s/it]
274it [58:23, 12.93s/it]
275it [58:36, 13.00s/it]
276it [58:49, 12.96s/it]
277it [59:01, 12.89s/it]
278it [59:14, 12.80s/it]
279it [59:27, 12.74s/it]
280it [59:39, 12.79s/it]
281it [59:52, 12.85s/it]
282it [1:00:06, 12.92s/it]
283it [1:00:18, 12.84s/it]
284it [1:00:31, 12.75s/it]
285it [1:00:44, 12.76s/it]
286it [1:00:56, 12.75s/it]
287it [1:01:09, 12.75s/it]
288it [1:01:22, 12.77s/it]
289it [1:01:35, 12.79s/it]
290it [1:01:47, 12.79s/it]
291it [1:02:00, 12.78s/it]
292it [1:02:13, 12.86s/it]
293it [1:02:26, 12.81s/it]
294it [1:02:39, 12.74s/it]
295it [1:02:51, 12.74s/it]
296it [1:03:04, 12.85s/it]
297it [1:03:17, 12.88s/it]
298it [1:03:30, 12.93s/it]
299it [1:03:43, 12.91s/it]
300it [1:03:56, 12.89s/it]
301it [1:04:09, 12.96s/it]
302it [1:04:22, 12.87s/it]
303it [1:04:35, 12.84s/it]
304it [1:04:47, 12.80s/it]
305it [1:05:00, 12.82s/it]
306it [1:05:13, 12.84s/it]
307it [1:05:26, 12.86s/it]
308it [1:05:38, 12.69s/it]
309it [1:05:50, 12.51s/it]
310it [1:06:03, 12.48s/it]
311it [1:06:15, 12.51s/it]
312it [1:06:28, 12.52s/it]
313it [1:06:41, 12.58s/it]
314it [1:06:53, 12.57s/it]
315it [1:07:06, 12.60s/it]
316it [1:07:18, 12.56s/it]
317it [1:07:31, 12.51s/it]
318it [1:07:43, 12.51s/it]
319it [1:07:56, 12.53s/it]
320it [1:08:08, 12.44s/it]
321it [1:08:20, 12.36s/it]
322it [1:08:33, 12.37s/it]
323it [1:08:45, 12.34s/it]
324it [1:08:57, 12.33s/it]
325it [1:09:10, 12.39s/it]
326it [1:09:22, 12.41s/it]
327it [1:09:34, 12.36s/it]
328it [1:09:47, 12.37s/it]
329it [1:09:59, 12.45s/it]
330it [1:10:12, 12.45s/it]
331it [1:10:24, 12.44s/it]
332it [1:10:37, 12.44s/it]
333it [1:10:49, 12.41s/it]
334it [1:11:02, 12.52s/it]
335it [1:11:14, 12.52s/it]
336it [1:11:27, 12.54s/it]
337it [1:11:40, 12.57s/it]
338it [1:11:52, 12.56s/it]
339it [1:12:05, 12.51s/it]
340it [1:12:17, 12.50s/it]
341it [1:12:30, 12.58s/it]
342it [1:12:42, 12.53s/it]
343it [1:12:53, 12.09s/it]
344it [1:13:05, 11.98s/it]
345it [1:13:17, 12.07s/it]
346it [1:13:30, 12.17s/it]
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964it [3:18:28, 11.86s/it]
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966it [3:18:52, 11.87s/it]
967it [3:19:04, 11.89s/it]
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969it [3:19:28, 11.86s/it]
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974it [3:20:27, 11.81s/it]
975it [3:20:39, 11.78s/it]
976it [3:20:50, 11.80s/it]
977it [3:21:02, 11.79s/it]
978it [3:21:14, 11.82s/it]
979it [3:21:26, 11.75s/it]
980it [3:21:38, 11.81s/it]
981it [3:21:49, 11.77s/it]
982it [3:22:01, 11.78s/it]
983it [3:22:13, 11.79s/it]
984it [3:22:25, 11.77s/it]
985it [3:22:36, 11.78s/it]
986it [3:22:48, 11.77s/it]
987it [3:23:00, 11.83s/it]
988it [3:23:12, 11.81s/it]
989it [3:23:24, 11.86s/it]
990it [3:23:36, 11.84s/it]
991it [3:23:48, 11.86s/it]
992it [3:23:59, 11.81s/it]
993it [3:24:11, 11.81s/it]
994it [3:24:23, 11.77s/it]
995it [3:24:35, 11.81s/it]
996it [3:24:46, 11.78s/it]
997it [3:24:58, 11.79s/it]
998it [3:25:10, 11.84s/it]
999it [3:25:22, 11.76s/it]
1000it [3:25:34, 11.81s/it]
1000it [3:25:34, 12.33s/it]
Error counts:
	linear_id: 0
	linear_inchikey: 0
	linear_scaffold: 0
	linear_mwt: 0
	linear_clogp: 0
	linear_tpsa: 0
⏰ Completed process in 3:51:32.674699

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730it [2:05:26,  9.15s/it]
731it [2:05:35,  9.13s/it]
732it [2:05:44,  9.09s/it]
733it [2:05:53,  9.06s/it]
734it [2:06:02,  9.04s/it]
735it [2:06:11,  9.04s/it]
736it [2:06:20,  9.03s/it]
737it [2:06:29,  9.05s/it]
738it [2:06:38,  9.08s/it]
739it [2:06:47,  9.12s/it]
740it [2:06:57,  9.15s/it]
741it [2:07:06,  9.19s/it]
742it [2:07:15,  9.21s/it]
743it [2:07:24,  9.21s/it]
744it [2:07:34,  9.21s/it]
745it [2:07:43,  9.21s/it]
746it [2:07:52,  9.22s/it]
747it [2:08:01,  9.19s/it]
748it [2:08:10,  9.20s/it]
749it [2:08:20,  9.21s/it]
750it [2:08:29,  9.19s/it]
751it [2:08:38,  9.20s/it]
752it [2:08:47,  9.19s/it]
753it [2:08:56,  9.21s/it]
754it [2:09:06,  9.20s/it]
755it [2:09:15,  9.21s/it]
756it [2:09:24,  9.19s/it]
757it [2:09:33,  9.18s/it]
758it [2:09:42,  9.22s/it]
759it [2:09:52,  9.20s/it]
760it [2:10:01,  9.24s/it]
761it [2:10:10,  9.27s/it]
762it [2:10:20,  9.26s/it]
763it [2:10:29,  9.26s/it]
764it [2:10:38,  9.26s/it]
765it [2:10:47,  9.27s/it]
766it [2:10:57,  9.32s/it]
767it [2:11:06,  9.31s/it]
768it [2:11:15,  9.32s/it]
769it [2:11:25,  9.31s/it]
770it [2:11:34,  9.29s/it]
771it [2:11:43,  9.30s/it]
772it [2:11:53,  9.29s/it]
773it [2:12:02,  9.30s/it]
774it [2:12:11,  9.29s/it]
775it [2:12:20,  9.32s/it]
776it [2:12:30,  9.30s/it]
777it [2:12:39,  9.29s/it]
778it [2:12:48,  9.29s/it]
779it [2:12:58,  9.33s/it]
780it [2:13:07,  9.33s/it]
781it [2:13:16,  9.34s/it]
782it [2:13:26,  9.34s/it]
783it [2:13:35,  9.36s/it]
784it [2:13:44,  9.34s/it]
785it [2:13:54,  9.31s/it]
786it [2:14:03,  9.34s/it]
787it [2:14:12,  9.32s/it]
788it [2:14:22,  9.30s/it]
789it [2:14:31,  9.29s/it]
790it [2:14:40,  9.32s/it]
791it [2:14:50,  9.31s/it]
792it [2:14:59,  9.35s/it]
793it [2:15:08,  9.37s/it]
794it [2:15:18,  9.39s/it]
795it [2:15:27,  9.44s/it]
796it [2:15:37,  9.48s/it]
797it [2:15:46,  9.48s/it]
798it [2:15:56,  9.52s/it]
799it [2:16:06,  9.53s/it]
800it [2:16:15,  9.53s/it]
801it [2:16:25,  9.55s/it]
802it [2:16:34,  9.52s/it]
803it [2:16:44,  9.54s/it]
804it [2:16:53,  9.54s/it]
805it [2:17:03,  9.53s/it]
806it [2:17:12,  9.53s/it]
807it [2:17:22,  9.50s/it]
808it [2:17:31,  9.51s/it]
809it [2:17:41,  9.44s/it]
810it [2:17:50,  9.43s/it]
811it [2:17:59,  9.44s/it]
812it [2:18:09,  9.42s/it]
813it [2:18:18,  9.42s/it]
814it [2:18:28,  9.40s/it]
815it [2:18:37,  9.40s/it]
816it [2:18:46,  9.39s/it]
817it [2:18:56,  9.38s/it]
818it [2:19:05,  9.35s/it]
819it [2:19:14,  9.28s/it]
820it [2:19:23,  9.24s/it]
821it [2:19:32,  9.23s/it]
822it [2:19:42,  9.17s/it]
823it [2:19:51,  9.21s/it]
824it [2:20:00,  9.25s/it]
825it [2:20:09,  9.23s/it]
826it [2:20:19,  9.22s/it]
827it [2:20:28,  9.31s/it]
828it [2:20:37,  9.33s/it]
829it [2:20:47,  9.28s/it]
830it [2:20:56,  9.31s/it]
831it [2:21:05,  9.32s/it]
832it [2:21:15,  9.32s/it]
833it [2:21:24,  9.32s/it]
834it [2:21:33,  9.31s/it]
835it [2:21:43,  9.30s/it]
836it [2:21:52,  9.26s/it]
837it [2:22:01,  9.24s/it]
838it [2:22:10,  9.24s/it]
839it [2:22:19,  9.27s/it]
840it [2:22:29,  9.28s/it]
841it [2:22:38,  9.27s/it]
842it [2:22:47,  9.26s/it]
843it [2:22:57,  9.25s/it]
844it [2:23:06,  9.25s/it]
845it [2:23:15,  9.28s/it]
846it [2:23:24,  9.28s/it]
847it [2:23:34,  9.30s/it]
848it [2:23:43,  9.27s/it]
849it [2:23:52,  9.27s/it]
850it [2:24:02,  9.29s/it]
851it [2:24:11,  9.27s/it]
852it [2:24:20,  9.28s/it]
853it [2:24:30,  9.34s/it]
854it [2:24:39,  9.39s/it]
855it [2:24:49,  9.41s/it]
856it [2:24:58,  9.44s/it]
857it [2:25:07,  9.43s/it]
858it [2:25:17,  9.47s/it]
859it [2:25:27,  9.48s/it]
860it [2:25:36,  9.46s/it]
861it [2:25:45,  9.47s/it]
862it [2:25:55,  9.47s/it]
863it [2:26:04,  9.48s/it]
864it [2:26:14,  9.47s/it]
865it [2:26:23,  9.48s/it]
866it [2:26:33,  9.48s/it]
867it [2:26:42,  9.49s/it]
868it [2:26:52,  9.48s/it]
869it [2:27:01,  9.47s/it]
870it [2:27:11,  9.46s/it]
871it [2:27:20,  9.48s/it]
872it [2:27:30,  9.46s/it]
873it [2:27:39,  9.47s/it]
874it [2:27:49,  9.47s/it]
875it [2:27:58,  9.47s/it]
876it [2:28:08,  9.49s/it]
877it [2:28:17,  9.48s/it]
878it [2:28:26,  9.47s/it]
879it [2:28:36,  9.44s/it]
880it [2:28:45,  9.41s/it]
881it [2:28:55,  9.38s/it]
882it [2:29:04,  9.39s/it]
883it [2:29:13,  9.37s/it]
884it [2:29:22,  9.33s/it]
885it [2:29:32,  9.33s/it]
886it [2:29:41,  9.29s/it]
887it [2:29:50,  9.27s/it]
888it [2:29:59,  9.26s/it]
889it [2:30:09,  9.27s/it]
890it [2:30:18,  9.27s/it]
891it [2:30:27,  9.23s/it]
892it [2:30:36,  9.16s/it]
893it [2:30:45,  9.11s/it]
894it [2:30:54,  9.12s/it]
895it [2:31:04,  9.22s/it]
896it [2:31:13,  9.34s/it]
897it [2:31:23,  9.43s/it]
898it [2:31:33,  9.46s/it]
899it [2:31:42,  9.44s/it]
900it [2:31:52,  9.48s/it]
901it [2:32:01,  9.51s/it]
902it [2:32:11,  9.50s/it]
903it [2:32:20,  9.49s/it]
904it [2:32:29,  9.46s/it]
905it [2:32:39,  9.43s/it]
906it [2:32:48,  9.41s/it]
907it [2:32:57,  9.39s/it]
908it [2:33:07,  9.42s/it]
909it [2:33:16,  9.44s/it]
910it [2:33:26,  9.49s/it]
911it [2:33:36,  9.55s/it]
912it [2:33:45,  9.57s/it]
913it [2:33:55,  9.58s/it]
914it [2:34:04,  9.57s/it]
915it [2:34:14,  9.55s/it]
916it [2:34:23,  9.50s/it]
917it [2:34:33,  9.48s/it]
918it [2:34:42,  9.46s/it]
919it [2:34:52,  9.47s/it]
920it [2:35:01,  9.52s/it]
921it [2:35:11,  9.56s/it]
922it [2:35:21,  9.59s/it]
923it [2:35:30,  9.58s/it]
924it [2:35:40,  9.60s/it]
925it [2:35:49,  9.57s/it]
926it [2:35:59,  9.51s/it]
927it [2:36:08,  9.52s/it]
928it [2:36:18,  9.53s/it]
929it [2:36:28,  9.59s/it]
930it [2:36:37,  9.58s/it]
931it [2:36:47,  9.58s/it]
932it [2:36:56,  9.57s/it]
933it [2:37:06,  9.57s/it]
934it [2:37:15,  9.59s/it]
935it [2:37:25,  9.57s/it]
936it [2:37:35,  9.58s/it]
937it [2:37:44,  9.60s/it]
938it [2:37:54,  9.62s/it]
939it [2:38:04,  9.62s/it]
940it [2:38:13,  9.62s/it]
941it [2:38:23,  9.62s/it]
942it [2:38:32,  9.56s/it]
943it [2:38:42,  9.58s/it]
944it [2:38:51,  9.56s/it]
945it [2:39:01,  9.59s/it]
946it [2:39:11,  9.59s/it]
947it [2:39:20,  9.61s/it]
948it [2:39:30,  9.62s/it]
949it [2:39:39,  9.62s/it]
950it [2:39:49,  9.61s/it]
951it [2:39:59,  9.58s/it]
952it [2:40:08,  9.58s/it]
953it [2:40:18,  9.62s/it]
954it [2:40:27,  9.63s/it]
955it [2:40:37,  9.60s/it]
956it [2:40:47,  9.59s/it]
957it [2:40:56,  9.57s/it]
958it [2:41:06,  9.57s/it]
959it [2:41:15,  9.58s/it]
960it [2:41:25,  9.60s/it]
961it [2:41:35,  9.62s/it]
962it [2:41:44,  9.67s/it]
963it [2:41:54,  9.67s/it]
964it [2:42:04,  9.71s/it]
965it [2:42:14,  9.72s/it]
966it [2:42:23,  9.72s/it]
967it [2:42:33,  9.74s/it]
968it [2:42:43,  9.78s/it]
969it [2:42:53,  9.79s/it]
970it [2:43:03,  9.80s/it]
971it [2:43:12,  9.76s/it]
972it [2:43:22,  9.75s/it]
973it [2:43:32,  9.74s/it]
974it [2:43:41,  9.73s/it]
975it [2:43:51,  9.70s/it]
976it [2:44:01,  9.68s/it]
977it [2:44:10,  9.68s/it]
978it [2:44:20,  9.66s/it]
979it [2:44:30,  9.65s/it]
980it [2:44:39,  9.70s/it]
981it [2:44:49,  9.73s/it]
982it [2:44:59,  9.76s/it]
983it [2:45:09,  9.78s/it]
984it [2:45:19,  9.76s/it]
985it [2:45:28,  9.71s/it]
986it [2:45:38,  9.69s/it]
987it [2:45:48,  9.69s/it]
988it [2:45:57,  9.70s/it]
989it [2:46:07,  9.73s/it]
990it [2:46:17,  9.71s/it]
991it [2:46:26,  9.72s/it]
992it [2:46:36,  9.71s/it]
993it [2:46:46,  9.71s/it]
994it [2:46:56,  9.72s/it]
995it [2:47:05,  9.70s/it]
996it [2:47:15,  9.67s/it]
997it [2:47:24,  9.65s/it]
998it [2:47:34,  9.65s/it]
999it [2:47:44,  9.68s/it]
1000it [2:47:53,  9.66s/it]
1000it [2:47:53, 10.07s/it]
Error counts:
	cysteine_to_N_cyclization: 0
⏰ Completed process in 6:39:30.996829

0it [00:00, ?it/s]
1it [00:11, 11.47s/it]
2it [00:22, 11.39s/it]
3it [00:34, 11.38s/it]
4it [00:45, 11.36s/it]
5it [00:56, 11.39s/it]
6it [01:08, 11.40s/it]
7it [01:19, 11.39s/it]
8it [01:31, 11.42s/it]
9it [01:42, 11.44s/it]
10it [01:54, 11.46s/it]
11it [02:05, 11.45s/it]
12it [02:17, 11.44s/it]
13it [02:28, 11.43s/it]
14it [02:39, 11.43s/it]
15it [02:51, 11.44s/it]
16it [03:02, 11.47s/it]
17it [03:14, 11.49s/it]
18it [03:25, 11.50s/it]
19it [03:37, 11.50s/it]
20it [03:48, 11.49s/it]
21it [04:00, 11.46s/it]
22it [04:11, 11.45s/it]
23it [04:23, 11.47s/it]
24it [04:34, 11.46s/it]
25it [04:46, 11.48s/it]
26it [04:57, 11.49s/it]
27it [05:09, 11.49s/it]
28it [05:20, 11.53s/it]
29it [05:32, 11.53s/it]
30it [05:43, 11.56s/it]
31it [05:55, 11.59s/it]
32it [06:07, 11.62s/it]
33it [06:18, 11.62s/it]
34it [06:30, 11.64s/it]
35it [06:42, 11.69s/it]
36it [06:54, 11.69s/it]
37it [07:05, 11.68s/it]
38it [07:17, 11.71s/it]
39it [07:29, 11.70s/it]
40it [07:41, 11.72s/it]
41it [07:52, 11.72s/it]
42it [08:04, 11.72s/it]
43it [08:16, 11.76s/it]
44it [08:28, 11.74s/it]
45it [08:39, 11.72s/it]
46it [08:51, 11.71s/it]
47it [09:03, 11.70s/it]
48it [09:14, 11.68s/it]
49it [09:26, 11.66s/it]
50it [09:38, 11.68s/it]
51it [09:49, 11.66s/it]
52it [10:01, 11.67s/it]
53it [10:12, 11.67s/it]
54it [10:24, 11.70s/it]
55it [10:36, 11.69s/it]
56it [10:48, 11.66s/it]
57it [10:59, 11.64s/it]
58it [11:11, 11.64s/it]
59it [11:22, 11.63s/it]
60it [11:34, 11.62s/it]
61it [11:46, 11.63s/it]
62it [11:57, 11.61s/it]
63it [12:09, 11.60s/it]
64it [12:20, 11.61s/it]
65it [12:32, 11.63s/it]
66it [12:44, 11.63s/it]
67it [12:55, 11.62s/it]
68it [13:07, 11.62s/it]
69it [13:19, 11.62s/it]
70it [13:30, 11.64s/it]
71it [13:42, 11.64s/it]
72it [13:54, 11.67s/it]
73it [14:05, 11.68s/it]
74it [14:17, 11.70s/it]
75it [14:29, 11.68s/it]
76it [14:40, 11.67s/it]
77it [14:52, 11.67s/it]
78it [15:04, 11.66s/it]
79it [15:15, 11.65s/it]
80it [15:27, 11.63s/it]
81it [15:38, 11.62s/it]
82it [15:50, 11.62s/it]
83it [16:02, 11.62s/it]
84it [16:13, 11.62s/it]
85it [16:25, 11.60s/it]
86it [16:36, 11.61s/it]
87it [16:48, 11.61s/it]
88it [17:00, 11.58s/it]
89it [17:11, 11.61s/it]
90it [17:23, 11.59s/it]
91it [17:34, 11.58s/it]
92it [17:46, 11.60s/it]
93it [17:58, 11.57s/it]
94it [18:09, 11.57s/it]
95it [18:21, 11.60s/it]
96it [18:32, 11.58s/it]
97it [18:44, 11.57s/it]
98it [18:55, 11.52s/it]
99it [19:07, 11.50s/it]
100it [19:18, 11.49s/it]
101it [19:30, 11.49s/it]
102it [19:41, 11.49s/it]
103it [19:53, 11.49s/it]
104it [20:04, 11.49s/it]
105it [20:16, 11.47s/it]
106it [20:27, 11.46s/it]
107it [20:38, 11.45s/it]
108it [20:50, 11.46s/it]
109it [21:01, 11.45s/it]
110it [21:13, 11.45s/it]
111it [21:24, 11.44s/it]
112it [21:36, 11.45s/it]
113it [21:47, 11.44s/it]
114it [21:58, 11.44s/it]
115it [22:10, 11.46s/it]
116it [22:21, 11.45s/it]
117it [22:33, 11.44s/it]
118it [22:44, 11.42s/it]
119it [22:56, 11.41s/it]
120it [23:07, 11.39s/it]
121it [23:18, 11.37s/it]
122it [23:30, 11.38s/it]
123it [23:41, 11.37s/it]
124it [23:52, 11.34s/it]
125it [24:04, 11.33s/it]
126it [24:15, 11.34s/it]
127it [24:26, 11.36s/it]
128it [24:38, 11.41s/it]
129it [24:49, 11.40s/it]
130it [25:01, 11.40s/it]
131it [25:12, 11.40s/it]
132it [25:23, 11.39s/it]
133it [25:35, 11.38s/it]
134it [25:46, 11.34s/it]
135it [25:57, 11.34s/it]
136it [26:09, 11.32s/it]
137it [26:20, 11.34s/it]
138it [26:31, 11.35s/it]
139it [26:43, 11.35s/it]
140it [26:54, 11.34s/it]
141it [27:05, 11.33s/it]
142it [27:17, 11.31s/it]
143it [27:28, 11.29s/it]
144it [27:39, 11.25s/it]
145it [27:50, 11.24s/it]
146it [28:01, 11.20s/it]
147it [28:13, 11.18s/it]
148it [28:24, 11.16s/it]
149it [28:35, 11.12s/it]
150it [28:46, 11.08s/it]
151it [28:57, 11.05s/it]
152it [29:08, 11.01s/it]
153it [29:18, 10.97s/it]
154it [29:29, 10.95s/it]
155it [29:40, 10.88s/it]
156it [29:51, 10.84s/it]
157it [30:02, 10.81s/it]
158it [30:12, 10.80s/it]
159it [30:23, 10.81s/it]
160it [30:34, 10.79s/it]
161it [30:45, 10.79s/it]
162it [30:56, 10.82s/it]
163it [31:06, 10.82s/it]
164it [31:17, 10.82s/it]
165it [31:28, 10.82s/it]
166it [31:39, 10.79s/it]
167it [31:50, 10.80s/it]
168it [32:00, 10.79s/it]
169it [32:11, 10.79s/it]
170it [32:22, 10.83s/it]
171it [32:33, 10.83s/it]
172it [32:44, 10.84s/it]
173it [32:55, 10.86s/it]
174it [33:05, 10.86s/it]
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646it [1:55:51, 10.29s/it]
647it [1:56:01, 10.27s/it]
648it [1:56:11, 10.28s/it]
649it [1:56:22, 10.28s/it]
650it [1:56:32, 10.29s/it]
651it [1:56:42, 10.31s/it]
652it [1:56:53, 10.32s/it]
653it [1:57:03, 10.33s/it]
654it [1:57:13, 10.32s/it]
655it [1:57:24, 10.31s/it]
656it [1:57:34, 10.30s/it]
657it [1:57:44, 10.32s/it]
658it [1:57:55, 10.34s/it]
659it [1:58:05, 10.34s/it]
660it [1:58:15, 10.36s/it]
661it [1:58:26, 10.35s/it]
662it [1:58:36, 10.35s/it]
663it [1:58:46, 10.36s/it]
664it [1:58:57, 10.36s/it]
665it [1:59:07, 10.37s/it]
666it [1:59:18, 10.37s/it]
667it [1:59:28, 10.36s/it]
668it [1:59:38, 10.35s/it]
669it [1:59:49, 10.35s/it]
670it [1:59:59, 10.36s/it]
671it [2:00:09, 10.36s/it]
672it [2:00:20, 10.36s/it]
673it [2:00:30, 10.36s/it]
674it [2:00:40, 10.38s/it]
675it [2:00:51, 10.39s/it]
676it [2:01:01, 10.40s/it]
677it [2:01:12, 10.37s/it]
678it [2:01:22, 10.36s/it]
679it [2:01:32, 10.34s/it]
680it [2:01:43, 10.34s/it]
681it [2:01:53, 10.32s/it]
682it [2:02:03, 10.31s/it]
683it [2:02:13, 10.31s/it]
684it [2:02:24, 10.31s/it]
685it [2:02:34, 10.31s/it]
686it [2:02:44, 10.29s/it]
687it [2:02:55, 10.28s/it]
688it [2:03:05, 10.30s/it]
689it [2:03:15, 10.31s/it]
690it [2:03:26, 10.32s/it]
691it [2:03:36, 10.31s/it]
692it [2:03:46, 10.32s/it]
693it [2:03:57, 10.33s/it]
694it [2:04:07, 10.32s/it]
695it [2:04:17, 10.33s/it]
696it [2:04:28, 10.34s/it]
697it [2:04:38, 10.34s/it]
698it [2:04:48, 10.35s/it]
699it [2:04:59, 10.34s/it]
700it [2:05:09, 10.34s/it]
701it [2:05:19, 10.32s/it]
702it [2:05:29, 10.30s/it]
703it [2:05:40, 10.29s/it]
704it [2:05:50, 10.29s/it]
705it [2:06:00, 10.28s/it]
706it [2:06:11, 10.27s/it]
707it [2:06:21, 10.28s/it]
708it [2:06:31, 10.28s/it]
709it [2:06:41, 10.28s/it]
710it [2:06:52, 10.28s/it]
711it [2:07:02, 10.27s/it]
712it [2:07:12, 10.27s/it]
713it [2:07:22, 10.25s/it]
714it [2:07:33, 10.25s/it]
715it [2:07:43, 10.28s/it]
716it [2:07:53, 10.29s/it]
717it [2:08:04, 10.30s/it]
718it [2:08:14, 10.30s/it]
719it [2:08:24, 10.28s/it]
720it [2:08:34, 10.29s/it]
721it [2:08:45, 10.27s/it]
722it [2:08:55, 10.26s/it]
723it [2:09:05, 10.26s/it]
724it [2:09:15, 10.26s/it]
725it [2:09:26, 10.27s/it]
726it [2:09:36, 10.26s/it]
727it [2:09:46, 10.27s/it]
728it [2:09:57, 10.27s/it]
729it [2:10:07, 10.27s/it]
730it [2:10:17, 10.26s/it]
731it [2:10:27, 10.27s/it]
732it [2:10:38, 10.27s/it]
733it [2:10:48, 10.27s/it]
734it [2:10:58, 10.27s/it]
735it [2:11:08, 10.27s/it]
736it [2:11:19, 10.27s/it]
737it [2:11:29, 10.28s/it]
738it [2:11:39, 10.27s/it]
739it [2:11:50, 10.28s/it]
740it [2:12:00, 10.27s/it]
741it [2:12:10, 10.26s/it]
742it [2:12:20, 10.27s/it]
743it [2:12:31, 10.26s/it]
744it [2:12:41, 10.27s/it]
745it [2:12:51, 10.26s/it]
746it [2:13:01, 10.25s/it]
747it [2:13:12, 10.25s/it]
748it [2:13:22, 10.26s/it]
749it [2:13:32, 10.26s/it]
750it [2:13:42, 10.27s/it]
751it [2:13:53, 10.26s/it]
752it [2:14:03, 10.26s/it]
753it [2:14:13, 10.27s/it]
754it [2:14:23, 10.26s/it]
755it [2:14:34, 10.25s/it]
756it [2:14:44, 10.25s/it]
757it [2:14:54, 10.25s/it]
758it [2:15:05, 10.27s/it]
759it [2:15:15, 10.26s/it]
760it [2:15:25, 10.28s/it]
761it [2:15:35, 10.29s/it]
762it [2:15:46, 10.29s/it]
763it [2:15:56, 10.28s/it]
764it [2:16:06, 10.28s/it]
765it [2:16:17, 10.30s/it]
766it [2:16:27, 10.29s/it]
767it [2:16:37, 10.28s/it]
768it [2:16:47, 10.29s/it]
769it [2:16:58, 10.29s/it]
770it [2:17:08, 10.27s/it]
771it [2:17:18, 10.26s/it]
772it [2:17:28, 10.27s/it]
773it [2:17:39, 10.27s/it]
774it [2:17:49, 10.26s/it]
775it [2:17:59, 10.25s/it]
776it [2:18:09, 10.23s/it]
777it [2:18:20, 10.24s/it]
778it [2:18:30, 10.24s/it]
779it [2:18:40, 10.25s/it]
780it [2:18:50, 10.25s/it]
781it [2:19:01, 10.26s/it]
782it [2:19:11, 10.28s/it]
783it [2:19:21, 10.28s/it]
784it [2:19:32, 10.27s/it]
785it [2:19:42, 10.26s/it]
786it [2:19:52, 10.26s/it]
787it [2:20:02, 10.26s/it]
788it [2:20:13, 10.26s/it]
789it [2:20:23, 10.25s/it]
790it [2:20:33, 10.27s/it]
791it [2:20:43, 10.28s/it]
792it [2:20:54, 10.27s/it]
793it [2:21:04, 10.26s/it]
794it [2:21:14, 10.26s/it]
795it [2:21:24, 10.26s/it]
796it [2:21:35, 10.25s/it]
797it [2:21:45, 10.24s/it]
798it [2:21:55, 10.26s/it]
799it [2:22:05, 10.24s/it]
800it [2:22:16, 10.26s/it]
801it [2:22:26, 10.27s/it]
802it [2:22:36, 10.24s/it]
803it [2:22:46, 10.26s/it]
804it [2:22:57, 10.25s/it]
805it [2:23:07, 10.24s/it]
806it [2:23:17, 10.27s/it]
807it [2:23:27, 10.26s/it]
808it [2:23:38, 10.25s/it]
809it [2:23:48, 10.24s/it]
810it [2:23:58, 10.23s/it]
811it [2:24:08, 10.24s/it]
812it [2:24:19, 10.24s/it]
813it [2:24:29, 10.24s/it]
814it [2:24:39, 10.24s/it]
815it [2:24:49, 10.24s/it]
816it [2:25:00, 10.23s/it]
817it [2:25:10, 10.23s/it]
818it [2:25:20, 10.25s/it]
819it [2:25:30, 10.26s/it]
820it [2:25:41, 10.29s/it]
821it [2:25:51, 10.30s/it]
822it [2:26:01, 10.29s/it]
823it [2:26:12, 10.27s/it]
824it [2:26:22, 10.28s/it]
825it [2:26:32, 10.28s/it]
826it [2:26:42, 10.28s/it]
827it [2:26:53, 10.30s/it]
828it [2:27:03, 10.27s/it]
829it [2:27:13, 10.25s/it]
830it [2:27:23, 10.26s/it]
831it [2:27:34, 10.27s/it]
832it [2:27:44, 10.28s/it]
833it [2:27:54, 10.28s/it]
834it [2:28:05, 10.29s/it]
835it [2:28:15, 10.30s/it]
836it [2:28:25, 10.29s/it]
837it [2:28:35, 10.28s/it]
838it [2:28:46, 10.28s/it]
839it [2:28:56, 10.28s/it]
840it [2:29:06, 10.27s/it]
841it [2:29:17, 10.28s/it]
842it [2:29:27, 10.27s/it]
843it [2:29:37, 10.29s/it]
844it [2:29:47, 10.29s/it]
845it [2:29:58, 10.27s/it]
846it [2:30:08, 10.28s/it]
847it [2:30:18, 10.28s/it]
848it [2:30:29, 10.30s/it]
849it [2:30:39, 10.29s/it]
850it [2:30:49, 10.29s/it]
851it [2:30:59, 10.30s/it]
852it [2:31:10, 10.28s/it]
853it [2:31:20, 10.27s/it]
854it [2:31:30, 10.29s/it]
855it [2:31:41, 10.29s/it]
856it [2:31:51, 10.29s/it]
857it [2:32:01, 10.28s/it]
858it [2:32:11, 10.29s/it]
859it [2:32:22, 10.30s/it]
860it [2:32:32, 10.28s/it]
861it [2:32:42, 10.29s/it]
862it [2:32:53, 10.29s/it]
863it [2:33:03, 10.30s/it]
864it [2:33:13, 10.29s/it]
865it [2:33:24, 10.29s/it]
866it [2:33:34, 10.28s/it]
867it [2:33:44, 10.30s/it]
868it [2:33:54, 10.29s/it]
869it [2:34:05, 10.30s/it]
870it [2:34:15, 10.30s/it]
871it [2:34:25, 10.32s/it]
872it [2:34:36, 10.32s/it]
873it [2:34:46, 10.31s/it]
874it [2:34:56, 10.29s/it]
875it [2:35:06, 10.28s/it]
876it [2:35:17, 10.27s/it]
877it [2:35:27, 10.26s/it]
878it [2:35:37, 10.26s/it]
879it [2:35:47, 10.27s/it]
880it [2:35:58, 10.28s/it]
881it [2:36:08, 10.29s/it]
882it [2:36:19, 10.32s/it]
883it [2:36:29, 10.31s/it]
884it [2:36:39, 10.30s/it]
885it [2:36:49, 10.29s/it]
886it [2:37:00, 10.28s/it]
887it [2:37:10, 10.28s/it]
888it [2:37:20, 10.28s/it]
889it [2:37:30, 10.27s/it]
890it [2:37:41, 10.27s/it]
891it [2:37:51, 10.27s/it]
892it [2:38:01, 10.29s/it]
893it [2:38:12, 10.28s/it]
894it [2:38:22, 10.26s/it]
895it [2:38:32, 10.26s/it]
896it [2:38:42, 10.27s/it]
897it [2:38:53, 10.28s/it]
898it [2:39:03, 10.27s/it]
899it [2:39:13, 10.26s/it]
900it [2:39:23, 10.28s/it]
901it [2:39:34, 10.28s/it]
902it [2:39:44, 10.27s/it]
903it [2:39:54, 10.27s/it]
904it [2:40:04, 10.26s/it]
905it [2:40:15, 10.27s/it]
906it [2:40:25, 10.28s/it]
907it [2:40:35, 10.28s/it]
908it [2:40:46, 10.25s/it]
909it [2:40:56, 10.24s/it]
910it [2:41:06, 10.25s/it]
911it [2:41:16, 10.27s/it]
912it [2:41:27, 10.26s/it]
913it [2:41:37, 10.27s/it]
914it [2:41:47, 10.28s/it]
915it [2:41:57, 10.28s/it]
916it [2:42:08, 10.28s/it]
917it [2:42:18, 10.30s/it]
918it [2:42:28, 10.32s/it]
919it [2:42:39, 10.30s/it]
920it [2:42:49, 10.30s/it]
921it [2:42:59, 10.31s/it]
922it [2:43:10, 10.31s/it]
923it [2:43:20, 10.29s/it]
924it [2:43:30, 10.29s/it]
925it [2:43:40, 10.30s/it]
926it [2:43:51, 10.28s/it]
927it [2:44:01, 10.28s/it]
928it [2:44:11, 10.27s/it]
929it [2:44:22, 10.28s/it]
930it [2:44:32, 10.27s/it]
931it [2:44:42, 10.26s/it]
932it [2:44:52, 10.25s/it]
933it [2:45:03, 10.26s/it]
934it [2:45:13, 10.24s/it]
935it [2:45:23, 10.25s/it]
936it [2:45:33, 10.27s/it]
937it [2:45:44, 10.28s/it]
938it [2:45:54, 10.29s/it]
939it [2:46:04, 10.30s/it]
940it [2:46:15, 10.30s/it]
941it [2:46:25, 10.31s/it]
942it [2:46:35, 10.31s/it]
943it [2:46:46, 10.32s/it]
944it [2:46:56, 10.36s/it]
945it [2:47:06, 10.37s/it]
946it [2:47:17, 10.38s/it]
947it [2:47:27, 10.39s/it]
948it [2:47:38, 10.38s/it]
949it [2:47:48, 10.38s/it]
950it [2:47:58, 10.37s/it]
951it [2:48:09, 10.37s/it]
952it [2:48:19, 10.38s/it]
953it [2:48:30, 10.43s/it]
954it [2:48:40, 10.43s/it]
955it [2:48:50, 10.42s/it]
956it [2:49:01, 10.41s/it]
957it [2:49:11, 10.37s/it]
958it [2:49:21, 10.34s/it]
959it [2:49:32, 10.35s/it]
960it [2:49:42, 10.32s/it]
961it [2:49:52, 10.29s/it]
962it [2:50:02, 10.29s/it]
963it [2:50:13, 10.30s/it]
964it [2:50:23, 10.30s/it]
965it [2:50:33, 10.30s/it]
966it [2:50:44, 10.30s/it]
967it [2:50:54, 10.29s/it]
968it [2:51:04, 10.31s/it]
969it [2:51:15, 10.31s/it]
970it [2:51:25, 10.32s/it]
971it [2:51:35, 10.30s/it]
972it [2:51:46, 10.31s/it]
973it [2:51:56, 10.32s/it]
974it [2:52:06, 10.30s/it]
975it [2:52:16, 10.29s/it]
976it [2:52:27, 10.29s/it]
977it [2:52:37, 10.29s/it]
978it [2:52:47, 10.30s/it]
979it [2:52:58, 10.29s/it]
980it [2:53:08, 10.30s/it]
981it [2:53:18, 10.31s/it]
982it [2:53:29, 10.30s/it]
983it [2:53:39, 10.28s/it]
984it [2:53:49, 10.29s/it]
985it [2:53:59, 10.26s/it]
986it [2:54:10, 10.26s/it]
987it [2:54:20, 10.26s/it]
988it [2:54:30, 10.27s/it]
989it [2:54:41, 10.32s/it]
990it [2:54:51, 10.32s/it]
991it [2:55:01, 10.30s/it]
992it [2:55:11, 10.30s/it]
993it [2:55:22, 10.30s/it]
994it [2:55:32, 10.32s/it]
995it [2:55:42, 10.31s/it]
996it [2:55:53, 10.31s/it]
997it [2:56:03, 10.31s/it]
998it [2:56:13, 10.31s/it]
999it [2:56:24, 10.32s/it]
1000it [2:56:34, 10.34s/it]
1000it [2:56:34, 10.59s/it]
Error counts:
	cyclic_id: 0
	cyclic_inchikey: 0
	cyclic_scaffold: 0
	cyclic_mwt: 0
	cyclic_clogp: 0
	cyclic_tpsa: 0
⏰ Completed process in 9:36:08.141249

0it [00:00, ?it/s]
1it [00:00,  6.68it/s]
2it [00:00,  7.97it/s]
3it [00:00,  8.58it/s]
4it [00:00,  8.89it/s]
5it [00:00,  9.03it/s]
6it [00:00,  9.18it/s]
7it [00:00,  9.31it/s]
8it [00:00,  9.36it/s]
9it [00:00,  9.37it/s]
10it [00:01,  9.43it/s]
11it [00:01,  9.44it/s]
12it [00:01,  9.45it/s]
13it [00:01,  9.48it/s]
14it [00:01,  9.47it/s]
15it [00:01,  9.48it/s]
16it [00:01,  9.44it/s]
17it [00:01,  9.48it/s]
18it [00:01,  9.49it/s]
19it [00:02,  9.46it/s]
20it [00:02,  9.50it/s]
21it [00:02,  9.50it/s]
22it [00:02,  9.51it/s]
23it [00:02,  9.50it/s]
24it [00:02,  9.52it/s]
25it [00:02,  9.52it/s]
26it [00:02,  9.50it/s]
27it [00:02,  9.51it/s]
28it [00:03,  9.48it/s]
29it [00:03,  9.48it/s]
30it [00:03,  9.46it/s]
31it [00:03,  9.48it/s]
32it [00:03,  9.48it/s]
33it [00:03,  9.51it/s]
34it [00:03,  9.55it/s]
35it [00:03,  9.51it/s]
36it [00:03,  9.48it/s]
37it [00:03,  9.49it/s]
38it [00:04,  9.46it/s]
39it [00:04,  9.33it/s]
40it [00:04,  9.40it/s]
41it [00:04,  9.44it/s]
42it [00:04,  9.40it/s]
43it [00:04,  9.41it/s]
44it [00:04,  9.41it/s]
45it [00:04,  9.40it/s]
46it [00:04,  9.41it/s]
47it [00:05,  9.38it/s]
48it [00:05,  9.36it/s]
49it [00:05,  9.38it/s]
50it [00:05,  9.38it/s]
51it [00:05,  9.17it/s]
52it [00:05,  9.21it/s]
53it [00:05,  9.28it/s]
54it [00:05,  9.32it/s]
55it [00:05,  9.29it/s]
56it [00:05,  9.29it/s]
57it [00:06,  9.33it/s]
58it [00:06,  9.38it/s]
59it [00:06,  9.41it/s]
60it [00:06,  9.39it/s]
61it [00:06,  9.38it/s]
62it [00:06,  9.37it/s]
63it [00:06,  9.38it/s]
64it [00:06,  9.41it/s]
65it [00:06,  9.46it/s]
66it [00:07,  9.51it/s]
67it [00:07,  9.49it/s]
68it [00:07,  9.49it/s]
69it [00:07,  9.49it/s]
70it [00:07,  9.54it/s]
71it [00:07,  9.53it/s]
72it [00:07,  9.52it/s]
73it [00:07,  9.55it/s]
74it [00:07,  9.51it/s]
75it [00:07,  9.50it/s]
76it [00:08,  9.52it/s]
77it [00:08,  9.48it/s]
78it [00:08,  9.52it/s]
79it [00:08,  9.55it/s]
80it [00:08,  9.53it/s]
81it [00:08,  9.51it/s]
82it [00:08,  9.49it/s]
83it [00:08,  9.50it/s]
84it [00:08,  9.51it/s]
85it [00:09,  9.55it/s]
86it [00:09,  9.52it/s]
87it [00:09,  9.52it/s]
88it [00:09,  9.53it/s]
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Split counts:
	train: 674000
	test: 164000
	validation: 162000
⏰ Completed process in 9:37:53.186538
++ date
+ echo 'Sat  2 Nov 01:36:18 GMT 2024 :: 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.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-26000000-27000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/train
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/train
++ date
+ echo 'Sat  2 Nov 01:36:18 GMT 2024 :: Saving train...'
Sat  2 Nov 01:36:18 GMT 2024 :: Saving train...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.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 01:37:16 GMT 2024 :: 20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/test
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/test
++ date
+ echo 'Sat  2 Nov 01:37:16 GMT 2024 :: Saving test...'
Sat  2 Nov 01:37:16 GMT 2024 :: Saving test...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.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 01:37:41 GMT 2024 :: 20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/validation
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/validation
++ date
+ echo 'Sat  2 Nov 01:37:41 GMT 2024 :: Saving validation...'
Sat  2 Nov 01:37:41 GMT 2024 :: Saving validation...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.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 01:38:07 GMT 2024 :: 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz'
+ '[' -e 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz.success ']'
+ rm 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-26000000-27000000.csv.gz.success
+ set +x
Sat  2 Nov 01:38:07 GMT 2024 > Peptide generation complete