20241101_peptides_6-12x100M_l-10_n-100000000_slice-34000000-35000000.log

Fri  1 Nov 15:59:11 GMT 2024 > Generating peptides on cn074
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 15:59:11 GMT 2024 > Running /camp/apps/eb/software/Anaconda3/2023.03/bin/python : Python 3.10.10
Fri  1 Nov 15:59:11 GMT 2024 > Using Conda from .
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Fri  1 Nov 15:59:11 GMT 2024 > Seed = 1; length = 10; max. number = 100000000; slice = 34000000 to 35000000; output dir. = 20241101_peptides_6-12x100M
Fri  1 Nov 15:59:11 GMT 2024 > There are 10240000000000 peptides of length 10; generating 100000000 (0.000976563 %)
Fri  1 Nov 15:59:11 GMT 2024 > Saving a slice to 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz...
+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 34000000 35000000
+ schemist convert --column cysteine_to_N_cyclization --to id inchikey scaffold mwt clogp tpsa --prefix cyclic_ --options prefix=SCB-
+ schemist react --column SMILES --reaction cysteine_to_N_cyclization
+ gzip --best
+ schemist split --type random --train 0.7 --test 0.15 --column cysteine_to_N_cyclization --seed 1
+ tr '	' ,
+ schemist convert --column SMILES --to id inchikey scaffold mwt clogp tpsa --prefix linear_ --options prefix=SCB-
🚀 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 0x7f17ac6cb240>
🚀 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 0x7fbeb67474c0>
🚀 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 0x7fb1ca6b3240>
🚀 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 0x7f9423f3b9c0>
🚀 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: ['34000000', '35000000']
	seed: 1
	prefix: GY
	suffix: CGSGSGS
	type: aa
	d_aa_only: False
	include_d_aa: False
	func: <function _enum at 0x7f1176f4b880>
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. 

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865it [17:31,  1.03it/s]
866it [17:32,  1.02it/s]
867it [17:33,  1.01it/s]
868it [17:34,  1.01it/s]
869it [17:35,  1.01it/s]
870it [17:36,  1.00it/s]
871it [17:37,  1.02it/s]
872it [17:38,  1.03it/s]
873it [17:39,  1.02it/s]
874it [17:40,  1.02it/s]
875it [17:41,  1.01it/s]
876it [17:42,  1.02it/s]
877it [17:43,  1.02it/s]
878it [17:44,  1.01it/s]
879it [17:45,  1.01it/s]
880it [17:46,  1.01it/s]
881it [17:47,  1.01it/s]
882it [17:48,  1.01it/s]
883it [17:49,  1.02it/s]
884it [17:50,  1.01it/s]
885it [17:51,  1.03it/s]
886it [17:52,  1.04it/s]
887it [17:53,  1.04it/s]
888it [17:54,  1.02it/s]
889it [17:55,  1.04it/s]
890it [17:56,  1.03it/s]
891it [17:57,  1.02it/s]
892it [17:58,  1.04it/s]
893it [17:59,  1.03it/s]
894it [18:00,  1.04it/s]
895it [18:01,  1.04it/s]
896it [18:02,  1.02it/s]
897it [18:03,  1.00it/s]
898it [18:04,  1.00s/it]
899it [18:05,  1.00s/it]
900it [18:06,  1.01it/s]
901it [18:07,  1.02it/s]
902it [18:08,  1.01it/s]
903it [18:09,  1.01it/s]
904it [18:10,  1.00s/it]
905it [18:11,  1.00it/s]
906it [18:12,  1.00it/s]
907it [18:13,  1.01it/s]
908it [18:14,  1.03it/s]
909it [18:15,  1.03it/s]
910it [18:16,  1.03it/s]
911it [18:17,  1.03it/s]
912it [18:18,  1.02it/s]
913it [18:19,  1.02it/s]
914it [18:20,  1.02it/s]
915it [18:21,  1.02it/s]
916it [18:22,  1.02it/s]
917it [18:22,  1.02it/s]
918it [18:23,  1.02it/s]
919it [18:24,  1.02it/s]
920it [18:25,  1.02it/s]
921it [18:26,  1.02it/s]
922it [18:27,  1.03it/s]
923it [18:28,  1.03it/s]
924it [18:29,  1.04it/s]
925it [18:30,  1.04it/s]
926it [18:31,  1.04it/s]
927it [18:32,  1.05it/s]
928it [18:33,  1.04it/s]
929it [18:34,  1.04it/s]
930it [18:35,  1.03it/s]
931it [18:36,  1.03it/s]
932it [18:37,  1.02it/s]
933it [18:38,  1.02it/s]
934it [18:39,  1.02it/s]
935it [18:40,  1.02it/s]
936it [18:41,  1.03it/s]
937it [18:42,  1.02it/s]
938it [18:43,  1.02it/s]
939it [18:44,  1.02it/s]
940it [18:45,  1.02it/s]
941it [18:46,  1.02it/s]
942it [18:47,  1.03it/s]
943it [18:48,  1.03it/s]
944it [18:49,  1.03it/s]
945it [18:50,  1.02it/s]
946it [18:51,  1.02it/s]
947it [18:52,  1.02it/s]
948it [18:53,  1.01it/s]
949it [18:54,  1.02it/s]
950it [18:55,  1.04it/s]
951it [18:56,  1.04it/s]
952it [18:56,  1.04it/s]
953it [18:57,  1.04it/s]
954it [18:58,  1.02it/s]
955it [18:59,  1.02it/s]
956it [19:00,  1.02it/s]
957it [19:01,  1.03it/s]
958it [19:02,  1.03it/s]
959it [19:03,  1.04it/s]
960it [19:04,  1.05it/s]
961it [19:05,  1.04it/s]
962it [19:06,  1.02it/s]
963it [19:07,  1.01it/s]
964it [19:08,  1.02it/s]
965it [19:09,  1.01s/it]
966it [19:10,  1.00s/it]
967it [19:11,  1.02it/s]
968it [19:12,  1.02it/s]
969it [19:13,  1.03it/s]
970it [19:14,  1.03it/s]
971it [19:15,  1.03it/s]
972it [19:16,  1.02it/s]
973it [19:17,  1.02it/s]
974it [19:18,  1.02it/s]
975it [19:19,  1.02it/s]
976it [19:20,  1.02it/s]
977it [19:21,  1.03it/s]
978it [19:22,  1.02it/s]
979it [19:23,  1.01it/s]
980it [19:24,  1.00it/s]
981it [19:25,  1.01it/s]
982it [19:26,  1.02it/s]
983it [19:27,  1.03it/s]
984it [19:28,  1.02it/s]
985it [19:29,  1.03it/s]
986it [19:30,  1.05it/s]
987it [19:31,  1.05it/s]
988it [19:32,  1.04it/s]
989it [19:33,  1.03it/s]
990it [19:34,  1.02it/s]
991it [19:35,  1.01it/s]
992it [19:36,  1.01it/s]
993it [19:37,  1.02it/s]
994it [19:38,  1.02it/s]
995it [19:39,  1.02it/s]
996it [19:40,  1.02it/s]
997it [19:41,  1.01it/s]
998it [19:42,  1.00it/s]
999it [19:43,  1.00it/s]
1000it [19:44,  1.01it/s]
1000it [19:44,  1.18s/it]
Enumerated peptides:
	Number of peptides: 1000000
Conversion errors:
	SMILES: 0
⏰ Completed process in 0:19:44.074263

0it [00:00, ?it/s]
1it [00:10, 10.35s/it]
2it [00:20, 10.33s/it]
3it [00:30, 10.33s/it]
4it [00:41, 10.28s/it]
5it [00:51, 10.29s/it]
6it [01:01, 10.32s/it]
7it [01:12, 10.32s/it]
8it [01:22, 10.33s/it]
9it [01:32, 10.32s/it]
10it [01:43, 10.33s/it]
11it [01:53, 10.34s/it]
12it [02:03, 10.33s/it]
13it [02:14, 10.32s/it]
14it [02:24, 10.31s/it]
15it [02:34, 10.29s/it]
16it [02:44, 10.27s/it]
17it [02:55, 10.25s/it]
18it [03:05, 10.27s/it]
19it [03:15, 10.25s/it]
20it [03:25, 10.25s/it]
21it [03:36, 10.23s/it]
22it [03:46, 10.24s/it]
23it [03:56, 10.27s/it]
24it [04:06, 10.26s/it]
25it [04:17, 10.26s/it]
26it [04:27, 10.25s/it]
27it [04:37, 10.22s/it]
28it [04:47, 10.22s/it]
29it [04:57, 10.19s/it]
30it [05:08, 10.21s/it]
31it [05:18, 10.21s/it]
32it [05:28, 10.18s/it]
33it [05:38, 10.19s/it]
34it [05:48, 10.19s/it]
35it [05:59, 10.22s/it]
36it [06:09, 10.24s/it]
37it [06:19, 10.22s/it]
38it [06:29, 10.22s/it]
39it [06:40, 10.26s/it]
40it [06:50, 10.24s/it]
41it [07:00, 10.24s/it]
42it [07:10, 10.25s/it]
43it [07:21, 10.22s/it]
44it [07:31, 10.20s/it]
45it [07:41, 10.20s/it]
46it [07:51, 10.23s/it]
47it [08:01, 10.24s/it]
48it [08:12, 10.23s/it]
49it [08:22, 10.23s/it]
50it [08:32, 10.21s/it]
51it [08:42, 10.23s/it]
52it [08:53, 10.23s/it]
53it [09:03, 10.21s/it]
54it [09:13, 10.25s/it]
55it [09:23, 10.26s/it]
56it [09:34, 10.24s/it]
57it [09:44, 10.25s/it]
58it [09:54, 10.27s/it]
59it [10:04, 10.27s/it]
60it [10:15, 10.26s/it]
61it [10:25, 10.26s/it]
62it [10:35, 10.24s/it]
63it [10:45, 10.26s/it]
64it [10:56, 10.24s/it]
65it [11:06, 10.23s/it]
66it [11:16, 10.24s/it]
67it [11:26, 10.24s/it]
68it [11:37, 10.26s/it]
69it [11:47, 10.28s/it]
70it [11:57, 10.28s/it]
71it [12:08, 10.28s/it]
72it [12:18, 10.26s/it]
73it [12:28, 10.23s/it]
74it [12:38, 10.22s/it]
75it [12:48, 10.21s/it]
76it [12:59, 10.22s/it]
77it [13:09, 10.22s/it]
78it [13:19, 10.22s/it]
79it [13:29, 10.23s/it]
80it [13:39, 10.21s/it]
81it [13:50, 10.22s/it]
82it [14:00, 10.24s/it]
83it [14:10, 10.25s/it]
84it [14:20, 10.26s/it]
85it [14:31, 10.24s/it]
86it [14:41, 10.22s/it]
87it [14:51, 10.21s/it]
88it [15:01, 10.18s/it]
89it [15:11, 10.20s/it]
90it [15:22, 10.20s/it]
91it [15:32, 10.18s/it]
92it [15:42, 10.17s/it]
93it [15:52, 10.20s/it]
94it [16:02, 10.21s/it]
95it [16:13, 10.20s/it]
96it [16:23, 10.17s/it]
97it [16:33, 10.15s/it]
98it [16:43, 10.16s/it]
99it [16:53, 10.17s/it]
100it [17:03, 10.17s/it]
101it [17:14, 10.18s/it]
102it [17:24, 10.16s/it]
103it [17:34, 10.17s/it]
104it [17:44, 10.16s/it]
105it [17:54, 10.17s/it]
106it [18:04, 10.18s/it]
107it [18:14, 10.17s/it]
108it [18:25, 10.15s/it]
109it [18:35, 10.14s/it]
110it [18:45, 10.15s/it]
111it [18:55, 10.16s/it]
112it [19:05, 10.17s/it]
113it [19:15, 10.18s/it]
114it [19:26, 10.18s/it]
115it [19:36, 10.21s/it]
116it [19:46, 10.24s/it]
117it [19:57, 10.25s/it]
118it [20:07, 10.24s/it]
119it [20:17, 10.25s/it]
120it [20:27, 10.25s/it]
121it [20:37, 10.24s/it]
122it [20:48, 10.26s/it]
123it [20:58, 10.24s/it]
124it [21:08, 10.25s/it]
125it [21:19, 10.27s/it]
126it [21:29, 10.27s/it]
127it [21:39, 10.31s/it]
128it [21:50, 10.31s/it]
129it [22:00, 10.30s/it]
130it [22:10, 10.28s/it]
131it [22:20, 10.27s/it]
132it [22:30, 10.24s/it]
133it [22:41, 10.25s/it]
134it [22:51, 10.25s/it]
135it [23:01, 10.25s/it]
136it [23:12, 10.26s/it]
137it [23:22, 10.25s/it]
138it [23:32, 10.28s/it]
139it [23:42, 10.27s/it]
140it [23:53, 10.28s/it]
141it [24:03, 10.26s/it]
142it [24:13, 10.25s/it]
143it [24:23, 10.27s/it]
144it [24:34, 10.29s/it]
145it [24:44, 10.31s/it]
146it [24:54, 10.33s/it]
147it [25:05, 10.32s/it]
148it [25:15, 10.29s/it]
149it [25:25, 10.26s/it]
150it [25:35, 10.25s/it]
151it [25:46, 10.26s/it]
152it [25:56, 10.25s/it]
153it [26:06, 10.20s/it]
154it [26:16, 10.19s/it]
155it [26:26, 10.18s/it]
156it [26:37, 10.19s/it]
157it [26:47, 10.20s/it]
158it [26:57, 10.20s/it]
159it [27:07, 10.19s/it]
160it [27:17, 10.17s/it]
161it [27:27, 10.18s/it]
162it [27:38, 10.16s/it]
163it [27:48, 10.18s/it]
164it [27:58, 10.21s/it]
165it [28:08, 10.21s/it]
166it [28:19, 10.25s/it]
167it [28:29, 10.25s/it]
168it [28:39, 10.29s/it]
169it [28:50, 10.33s/it]
170it [29:00, 10.28s/it]
171it [29:10, 10.27s/it]
172it [29:20, 10.26s/it]
173it [29:31, 10.24s/it]
174it [29:41, 10.23s/it]
175it [29:51, 10.20s/it]
176it [30:01, 10.20s/it]
177it [30:11, 10.18s/it]
178it [30:21, 10.18s/it]
179it [30:31, 10.15s/it]
180it [30:42, 10.14s/it]
181it [30:52, 10.15s/it]
182it [31:02, 10.17s/it]
183it [31:12, 10.18s/it]
184it [31:22, 10.17s/it]
185it [31:32, 10.17s/it]
186it [31:43, 10.19s/it]
187it [31:53, 10.20s/it]
188it [32:03, 10.19s/it]
189it [32:13, 10.19s/it]
190it [32:24, 10.20s/it]
191it [32:34, 10.20s/it]
192it [32:44, 10.20s/it]
193it [32:54, 10.21s/it]
194it [33:04, 10.21s/it]
195it [33:15, 10.21s/it]
196it [33:25, 10.16s/it]
197it [33:35, 10.20s/it]
198it [33:45, 10.19s/it]
199it [33:55, 10.20s/it]
200it [34:06, 10.21s/it]
201it [34:16, 10.20s/it]
202it [34:26, 10.22s/it]
203it [34:36, 10.20s/it]
204it [34:46, 10.19s/it]
205it [34:56, 10.18s/it]
206it [35:07, 10.17s/it]
207it [35:17, 10.18s/it]
208it [35:27, 10.18s/it]
209it [35:37, 10.18s/it]
210it [35:47, 10.17s/it]
211it [35:57, 10.16s/it]
212it [36:08, 10.17s/it]
213it [36:18, 10.19s/it]
214it [36:28, 10.19s/it]
215it [36:38, 10.19s/it]
216it [36:48, 10.19s/it]
217it [36:59, 10.19s/it]
218it [37:09, 10.18s/it]
219it [37:19, 10.19s/it]
220it [37:29, 10.20s/it]
221it [37:39, 10.19s/it]
222it [37:50, 10.18s/it]
223it [38:00, 10.21s/it]
224it [38:10, 10.20s/it]
225it [38:20, 10.22s/it]
226it [38:30, 10.21s/it]
227it [38:41, 10.20s/it]
228it [38:51, 10.20s/it]
229it [39:01, 10.19s/it]
230it [39:11, 10.20s/it]
231it [39:21, 10.20s/it]
232it [39:32, 10.19s/it]
233it [39:42, 10.18s/it]
234it [39:52, 10.16s/it]
235it [40:02, 10.17s/it]
236it [40:12, 10.19s/it]
237it [40:22, 10.19s/it]
238it [40:33, 10.20s/it]
239it [40:43, 10.18s/it]
240it [40:53, 10.19s/it]
241it [41:03, 10.18s/it]
242it [41:13, 10.21s/it]
243it [41:24, 10.22s/it]
244it [41:34, 10.20s/it]
245it [41:44, 10.20s/it]
246it [41:54, 10.19s/it]
247it [42:04, 10.19s/it]
248it [42:15, 10.18s/it]
249it [42:25, 10.19s/it]
250it [42:35, 10.19s/it]
251it [42:45, 10.18s/it]
252it [42:55, 10.16s/it]
253it [43:05, 10.17s/it]
254it [43:16, 10.18s/it]
255it [43:26, 10.18s/it]
256it [43:36, 10.19s/it]
257it [43:46, 10.18s/it]
258it [43:56, 10.14s/it]
259it [44:06, 10.16s/it]
260it [44:17, 10.13s/it]
261it [44:27, 10.14s/it]
262it [44:37, 10.14s/it]
263it [44:47, 10.15s/it]
264it [44:57, 10.15s/it]
265it [45:07, 10.16s/it]
266it [45:18, 10.17s/it]
267it [45:28, 10.19s/it]
268it [45:38, 10.17s/it]
269it [45:48, 10.18s/it]
270it [45:58, 10.16s/it]
271it [46:08, 10.15s/it]
272it [46:18, 10.15s/it]
273it [46:29, 10.15s/it]
274it [46:39, 10.13s/it]
275it [46:49, 10.12s/it]
276it [46:59, 10.13s/it]
277it [47:09, 10.16s/it]
278it [47:19, 10.17s/it]
279it [47:30, 10.16s/it]
280it [47:40, 10.16s/it]
281it [47:50, 10.13s/it]
282it [48:00, 10.13s/it]
283it [48:10, 10.14s/it]
284it [48:20, 10.15s/it]
285it [48:30, 10.14s/it]
286it [48:40, 10.13s/it]
287it [48:51, 10.13s/it]
288it [49:01, 10.11s/it]
289it [49:11, 10.10s/it]
290it [49:21, 10.09s/it]
291it [49:31, 10.08s/it]
292it [49:41, 10.08s/it]
293it [49:51, 10.08s/it]
294it [50:01, 10.09s/it]
295it [50:11, 10.09s/it]
296it [50:21, 10.09s/it]
297it [50:31, 10.10s/it]
298it [50:42, 10.11s/it]
299it [50:52, 10.14s/it]
300it [51:02, 10.15s/it]
301it [51:12, 10.15s/it]
302it [51:22, 10.13s/it]
303it [51:32, 10.13s/it]
304it [51:42, 10.12s/it]
305it [51:52, 10.11s/it]
306it [52:03, 10.10s/it]
307it [52:13, 10.11s/it]
308it [52:23, 10.12s/it]
309it [52:33, 10.13s/it]
310it [52:43, 10.12s/it]
311it [52:53, 10.12s/it]
312it [53:03, 10.12s/it]
313it [53:13, 10.13s/it]
314it [53:24, 10.12s/it]
315it [53:34, 10.12s/it]
316it [53:44, 10.11s/it]
317it [53:54, 10.11s/it]
318it [54:04, 10.10s/it]
319it [54:14, 10.11s/it]
320it [54:24, 10.10s/it]
321it [54:34, 10.11s/it]
322it [54:44, 10.10s/it]
323it [54:54, 10.10s/it]
324it [55:05, 10.10s/it]
325it [55:15, 10.11s/it]
326it [55:25, 10.12s/it]
327it [55:35, 10.14s/it]
328it [55:45, 10.14s/it]
329it [55:55, 10.12s/it]
330it [56:05, 10.12s/it]
331it [56:16, 10.12s/it]
332it [56:26, 10.13s/it]
333it [56:36, 10.13s/it]
334it [56:46, 10.11s/it]
335it [56:56, 10.09s/it]
336it [57:06, 10.10s/it]
337it [57:16, 10.09s/it]
338it [57:26, 10.10s/it]
339it [57:36, 10.10s/it]
340it [57:46, 10.10s/it]
341it [57:57, 10.10s/it]
342it [58:07, 10.10s/it]
343it [58:17, 10.14s/it]
344it [58:27, 10.14s/it]
345it [58:37, 10.16s/it]
346it [58:47, 10.18s/it]
347it [58:58, 10.17s/it]
348it [59:08, 10.17s/it]
349it [59:18, 10.17s/it]
350it [59:28, 10.16s/it]
351it [59:38, 10.13s/it]
352it [59:48, 10.15s/it]
353it [59:58, 10.14s/it]
354it [1:00:09, 10.16s/it]
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967it [2:49:35, 10.88s/it]
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973it [2:50:40, 10.89s/it]
974it [2:50:51, 10.88s/it]
975it [2:51:02, 10.89s/it]
976it [2:51:12, 10.88s/it]
977it [2:51:23, 10.86s/it]
978it [2:51:34, 10.83s/it]
979it [2:51:45, 10.82s/it]
980it [2:51:56, 10.80s/it]
981it [2:52:06, 10.81s/it]
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983it [2:52:28, 10.79s/it]
984it [2:52:39, 10.80s/it]
985it [2:52:49, 10.78s/it]
986it [2:53:00, 10.76s/it]
987it [2:53:11, 10.73s/it]
988it [2:53:22, 10.76s/it]
989it [2:53:32, 10.75s/it]
990it [2:53:43, 10.75s/it]
991it [2:53:54, 10.75s/it]
992it [2:54:05, 10.74s/it]
993it [2:54:15, 10.72s/it]
994it [2:54:26, 10.70s/it]
995it [2:54:37, 10.69s/it]
996it [2:54:47, 10.68s/it]
997it [2:54:58, 10.67s/it]
998it [2:55:08, 10.65s/it]
999it [2:55:19, 10.63s/it]
1000it [2:55:30, 10.63s/it]
1000it [2:55:30, 10.53s/it]
Error counts:
	linear_id: 0
	linear_inchikey: 0
	linear_scaffold: 0
	linear_mwt: 0
	linear_clogp: 0
	linear_tpsa: 0
⏰ Completed process in 3:15:15.034562

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708it [1:41:01,  8.35s/it]
709it [1:41:09,  8.35s/it]
710it [1:41:18,  8.34s/it]
711it [1:41:26,  8.34s/it]
712it [1:41:34,  8.32s/it]
713it [1:41:43,  8.34s/it]
714it [1:41:51,  8.33s/it]
715it [1:41:59,  8.31s/it]
716it [1:42:07,  8.29s/it]
717it [1:42:16,  8.30s/it]
718it [1:42:24,  8.29s/it]
719it [1:42:32,  8.30s/it]
720it [1:42:41,  8.31s/it]
721it [1:42:49,  8.32s/it]
722it [1:42:57,  8.31s/it]
723it [1:43:06,  8.31s/it]
724it [1:43:14,  8.31s/it]
725it [1:43:22,  8.31s/it]
726it [1:43:31,  8.33s/it]
727it [1:43:39,  8.31s/it]
728it [1:43:47,  8.31s/it]
729it [1:43:55,  8.29s/it]
730it [1:44:04,  8.31s/it]
731it [1:44:12,  8.31s/it]
732it [1:44:20,  8.31s/it]
733it [1:44:29,  8.32s/it]
734it [1:44:37,  8.31s/it]
735it [1:44:45,  8.32s/it]
736it [1:44:54,  8.32s/it]
737it [1:45:02,  8.32s/it]
738it [1:45:10,  8.33s/it]
739it [1:45:19,  8.33s/it]
740it [1:45:27,  8.33s/it]
741it [1:45:35,  8.33s/it]
742it [1:45:44,  8.34s/it]
743it [1:45:52,  8.36s/it]
744it [1:46:00,  8.35s/it]
745it [1:46:09,  8.36s/it]
746it [1:46:17,  8.35s/it]
747it [1:46:25,  8.33s/it]
748it [1:46:34,  8.34s/it]
749it [1:46:42,  8.33s/it]
750it [1:46:50,  8.31s/it]
751it [1:46:59,  8.29s/it]
752it [1:47:07,  8.29s/it]
753it [1:47:15,  8.30s/it]
754it [1:47:24,  8.31s/it]
755it [1:47:32,  8.30s/it]
756it [1:47:40,  8.30s/it]
757it [1:47:48,  8.28s/it]
758it [1:47:57,  8.27s/it]
759it [1:48:05,  8.31s/it]
760it [1:48:13,  8.31s/it]
761it [1:48:22,  8.31s/it]
762it [1:48:30,  8.33s/it]
763it [1:48:38,  8.33s/it]
764it [1:48:47,  8.32s/it]
765it [1:48:55,  8.33s/it]
766it [1:49:03,  8.33s/it]
767it [1:49:12,  8.32s/it]
768it [1:49:20,  8.33s/it]
769it [1:49:28,  8.32s/it]
770it [1:49:37,  8.30s/it]
771it [1:49:45,  8.32s/it]
772it [1:49:53,  8.33s/it]
773it [1:50:02,  8.31s/it]
774it [1:50:10,  8.30s/it]
775it [1:50:18,  8.29s/it]
776it [1:50:26,  8.30s/it]
777it [1:50:35,  8.29s/it]
778it [1:50:43,  8.29s/it]
779it [1:50:51,  8.27s/it]
780it [1:51:00,  8.30s/it]
781it [1:51:08,  8.31s/it]
782it [1:51:16,  8.30s/it]
783it [1:51:24,  8.29s/it]
784it [1:51:33,  8.33s/it]
785it [1:51:41,  8.35s/it]
786it [1:51:50,  8.35s/it]
787it [1:51:58,  8.32s/it]
788it [1:52:06,  8.32s/it]
789it [1:52:14,  8.31s/it]
790it [1:52:23,  8.28s/it]
791it [1:52:31,  8.28s/it]
792it [1:52:39,  8.29s/it]
793it [1:52:48,  8.30s/it]
794it [1:52:56,  8.30s/it]
795it [1:53:04,  8.30s/it]
796it [1:53:12,  8.30s/it]
797it [1:53:21,  8.30s/it]
798it [1:53:29,  8.34s/it]
799it [1:53:38,  8.34s/it]
800it [1:53:46,  8.32s/it]
801it [1:53:54,  8.33s/it]
802it [1:54:02,  8.33s/it]
803it [1:54:11,  8.31s/it]
804it [1:54:19,  8.31s/it]
805it [1:54:27,  8.32s/it]
806it [1:54:36,  8.34s/it]
807it [1:54:44,  8.38s/it]
808it [1:54:53,  8.44s/it]
809it [1:55:01,  8.46s/it]
810it [1:55:10,  8.47s/it]
811it [1:55:18,  8.50s/it]
812it [1:55:27,  8.54s/it]
813it [1:55:36,  8.52s/it]
814it [1:55:44,  8.52s/it]
815it [1:55:53,  8.54s/it]
816it [1:56:01,  8.54s/it]
817it [1:56:10,  8.51s/it]
818it [1:56:18,  8.50s/it]
819it [1:56:27,  8.51s/it]
820it [1:56:35,  8.53s/it]
821it [1:56:44,  8.51s/it]
822it [1:56:52,  8.52s/it]
823it [1:57:01,  8.51s/it]
824it [1:57:09,  8.52s/it]
825it [1:57:18,  8.51s/it]
826it [1:57:26,  8.49s/it]
827it [1:57:35,  8.49s/it]
828it [1:57:43,  8.55s/it]
829it [1:57:52,  8.56s/it]
830it [1:58:00,  8.53s/it]
831it [1:58:09,  8.53s/it]
832it [1:58:17,  8.51s/it]
833it [1:58:26,  8.51s/it]
834it [1:58:34,  8.52s/it]
835it [1:58:43,  8.51s/it]
836it [1:58:51,  8.51s/it]
837it [1:59:00,  8.57s/it]
838it [1:59:09,  8.59s/it]
839it [1:59:17,  8.59s/it]
840it [1:59:26,  8.56s/it]
841it [1:59:34,  8.55s/it]
842it [1:59:43,  8.51s/it]
843it [1:59:51,  8.51s/it]
844it [2:00:00,  8.51s/it]
845it [2:00:08,  8.49s/it]
846it [2:00:17,  8.45s/it]
847it [2:00:25,  8.45s/it]
848it [2:00:34,  8.45s/it]
849it [2:00:42,  8.45s/it]
850it [2:00:50,  8.45s/it]
851it [2:00:59,  8.45s/it]
852it [2:01:07,  8.47s/it]
853it [2:01:16,  8.44s/it]
854it [2:01:24,  8.42s/it]
855it [2:01:33,  8.41s/it]
856it [2:01:41,  8.42s/it]
857it [2:01:49,  8.39s/it]
858it [2:01:58,  8.39s/it]
859it [2:02:06,  8.36s/it]
860it [2:02:14,  8.37s/it]
861it [2:02:23,  8.37s/it]
862it [2:02:31,  8.38s/it]
863it [2:02:39,  8.36s/it]
864it [2:02:48,  8.34s/it]
865it [2:02:56,  8.37s/it]
866it [2:03:05,  8.37s/it]
867it [2:03:13,  8.41s/it]
868it [2:03:21,  8.40s/it]
869it [2:03:30,  8.41s/it]
870it [2:03:38,  8.40s/it]
871it [2:03:47,  8.39s/it]
872it [2:03:55,  8.38s/it]
873it [2:04:03,  8.36s/it]
874it [2:04:12,  8.37s/it]
875it [2:04:20,  8.37s/it]
876it [2:04:28,  8.37s/it]
877it [2:04:37,  8.38s/it]
878it [2:04:45,  8.38s/it]
879it [2:04:53,  8.37s/it]
880it [2:05:02,  8.36s/it]
881it [2:05:10,  8.36s/it]
882it [2:05:19,  8.36s/it]
883it [2:05:27,  8.35s/it]
884it [2:05:35,  8.36s/it]
885it [2:05:44,  8.36s/it]
886it [2:05:52,  8.35s/it]
887it [2:06:00,  8.35s/it]
888it [2:06:09,  8.37s/it]
889it [2:06:17,  8.38s/it]
890it [2:06:25,  8.37s/it]
891it [2:06:34,  8.34s/it]
892it [2:06:42,  8.34s/it]
893it [2:06:50,  8.33s/it]
894it [2:06:59,  8.31s/it]
895it [2:07:07,  8.32s/it]
896it [2:07:15,  8.32s/it]
897it [2:07:24,  8.31s/it]
898it [2:07:32,  8.31s/it]
899it [2:07:40,  8.30s/it]
900it [2:07:48,  8.29s/it]
901it [2:07:57,  8.30s/it]
902it [2:08:05,  8.32s/it]
903it [2:08:13,  8.33s/it]
904it [2:08:22,  8.34s/it]
905it [2:08:30,  8.35s/it]
906it [2:08:39,  8.36s/it]
907it [2:08:47,  8.36s/it]
908it [2:08:55,  8.37s/it]
909it [2:09:04,  8.38s/it]
910it [2:09:12,  8.36s/it]
911it [2:09:20,  8.35s/it]
912it [2:09:29,  8.35s/it]
913it [2:09:37,  8.35s/it]
914it [2:09:45,  8.34s/it]
915it [2:09:54,  8.34s/it]
916it [2:10:02,  8.33s/it]
917it [2:10:10,  8.34s/it]
918it [2:10:19,  8.32s/it]
919it [2:10:27,  8.32s/it]
920it [2:10:35,  8.35s/it]
921it [2:10:44,  8.33s/it]
922it [2:10:52,  8.34s/it]
923it [2:11:00,  8.32s/it]
924it [2:11:09,  8.34s/it]
925it [2:11:17,  8.34s/it]
926it [2:11:25,  8.35s/it]
927it [2:11:34,  8.34s/it]
928it [2:11:42,  8.35s/it]
929it [2:11:51,  8.35s/it]
930it [2:11:59,  8.36s/it]
931it [2:12:07,  8.37s/it]
932it [2:12:16,  8.37s/it]
933it [2:12:24,  8.36s/it]
934it [2:12:32,  8.35s/it]
935it [2:12:41,  8.32s/it]
936it [2:12:49,  8.31s/it]
937it [2:12:57,  8.33s/it]
938it [2:13:06,  8.33s/it]
939it [2:13:14,  8.34s/it]
940it [2:13:22,  8.34s/it]
941it [2:13:31,  8.34s/it]
942it [2:13:39,  8.33s/it]
943it [2:13:47,  8.32s/it]
944it [2:13:56,  8.31s/it]
945it [2:14:04,  8.29s/it]
946it [2:14:12,  8.28s/it]
947it [2:14:20,  8.27s/it]
948it [2:14:29,  8.26s/it]
949it [2:14:37,  8.29s/it]
950it [2:14:45,  8.30s/it]
951it [2:14:53,  8.30s/it]
952it [2:15:02,  8.30s/it]
953it [2:15:10,  8.30s/it]
954it [2:15:18,  8.30s/it]
955it [2:15:27,  8.31s/it]
956it [2:15:35,  8.32s/it]
957it [2:15:43,  8.32s/it]
958it [2:15:52,  8.32s/it]
959it [2:16:00,  8.32s/it]
960it [2:16:08,  8.31s/it]
961it [2:16:17,  8.31s/it]
962it [2:16:25,  8.33s/it]
963it [2:16:33,  8.35s/it]
964it [2:16:42,  8.34s/it]
965it [2:16:50,  8.35s/it]
966it [2:16:58,  8.36s/it]
967it [2:17:07,  8.35s/it]
968it [2:17:15,  8.39s/it]
969it [2:17:24,  8.37s/it]
970it [2:17:32,  8.33s/it]
971it [2:17:40,  8.36s/it]
972it [2:17:49,  8.36s/it]
973it [2:17:57,  8.43s/it]
974it [2:18:06,  8.41s/it]
975it [2:18:14,  8.40s/it]
976it [2:18:22,  8.40s/it]
977it [2:18:31,  8.41s/it]
978it [2:18:39,  8.40s/it]
979it [2:18:48,  8.44s/it]
980it [2:18:56,  8.43s/it]
981it [2:19:05,  8.43s/it]
982it [2:19:13,  8.42s/it]
983it [2:19:21,  8.40s/it]
984it [2:19:30,  8.44s/it]
985it [2:19:38,  8.45s/it]
986it [2:19:47,  8.47s/it]
987it [2:19:55,  8.46s/it]
988it [2:20:04,  8.48s/it]
989it [2:20:12,  8.50s/it]
990it [2:20:21,  8.50s/it]
991it [2:20:29,  8.51s/it]
992it [2:20:38,  8.50s/it]
993it [2:20:46,  8.48s/it]
994it [2:20:55,  8.50s/it]
995it [2:21:03,  8.49s/it]
996it [2:21:12,  8.50s/it]
997it [2:21:20,  8.49s/it]
998it [2:21:29,  8.49s/it]
999it [2:21:37,  8.49s/it]
1000it [2:21:46,  8.47s/it]
1000it [2:21:46,  8.51s/it]
Error counts:
	cysteine_to_N_cyclization: 0
⏰ Completed process in 5:37:01.878468

0it [00:00, ?it/s]
1it [00:10, 10.66s/it]
2it [00:21, 10.66s/it]
3it [00:31, 10.66s/it]
4it [00:42, 10.66s/it]
5it [00:53, 10.65s/it]
6it [01:03, 10.67s/it]
7it [01:14, 10.68s/it]
8it [01:25, 10.67s/it]
9it [01:36, 10.68s/it]
10it [01:46, 10.69s/it]
11it [01:57, 10.70s/it]
12it [02:08, 10.70s/it]
13it [02:18, 10.70s/it]
14it [02:29, 10.69s/it]
15it [02:40, 10.67s/it]
16it [02:50, 10.66s/it]
17it [03:01, 10.63s/it]
18it [03:12, 10.65s/it]
19it [03:22, 10.66s/it]
20it [03:33, 10.70s/it]
21it [03:44, 10.71s/it]
22it [03:55, 10.78s/it]
23it [04:06, 10.83s/it]
24it [04:17, 10.86s/it]
25it [04:28, 10.91s/it]
26it [04:38, 10.90s/it]
27it [04:49, 10.89s/it]
28it [05:00, 10.88s/it]
29it [05:11, 10.84s/it]
30it [05:22, 10.87s/it]
31it [05:33, 10.89s/it]
32it [05:44, 10.89s/it]
33it [05:55, 10.92s/it]
34it [06:06, 10.93s/it]
35it [06:17, 10.93s/it]
36it [06:28, 10.94s/it]
37it [06:38, 10.94s/it]
38it [06:49, 10.94s/it]
39it [07:00, 10.95s/it]
40it [07:11, 10.98s/it]
41it [07:22, 10.97s/it]
42it [07:33, 11.00s/it]
43it [07:44, 11.01s/it]
44it [07:55, 10.98s/it]
45it [08:06, 11.00s/it]
46it [08:17, 10.99s/it]
47it [08:28, 10.97s/it]
48it [08:39, 10.95s/it]
49it [08:50, 10.94s/it]
50it [09:01, 10.93s/it]
51it [09:12, 10.95s/it]
52it [09:23, 10.95s/it]
53it [09:34, 10.90s/it]
54it [09:45, 10.92s/it]
55it [09:56, 10.90s/it]
56it [10:06, 10.86s/it]
57it [10:17, 10.88s/it]
58it [10:28, 10.90s/it]
59it [10:39, 10.90s/it]
60it [10:50, 10.97s/it]
61it [11:01, 11.03s/it]
62it [11:13, 11.05s/it]
63it [11:24, 11.06s/it]
64it [11:35, 11.02s/it]
65it [11:46, 10.99s/it]
66it [11:56, 10.95s/it]
67it [12:07, 10.94s/it]
68it [12:18, 10.92s/it]
69it [12:29, 10.93s/it]
70it [12:40, 10.88s/it]
71it [12:51, 10.84s/it]
72it [13:01, 10.80s/it]
73it [13:12, 10.77s/it]
74it [13:23, 10.74s/it]
75it [13:34, 10.79s/it]
76it [13:45, 10.83s/it]
77it [13:55, 10.83s/it]
78it [14:06, 10.86s/it]
79it [14:17, 10.88s/it]
80it [14:28, 10.88s/it]
81it [14:39, 10.95s/it]
82it [14:50, 10.95s/it]
83it [15:01, 10.94s/it]
84it [15:12, 10.95s/it]
85it [15:23, 10.93s/it]
86it [15:34, 10.91s/it]
87it [15:45, 10.91s/it]
88it [15:56, 10.89s/it]
89it [16:06, 10.90s/it]
90it [16:17, 10.92s/it]
91it [16:28, 10.93s/it]
92it [16:39, 10.95s/it]
93it [16:50, 10.96s/it]
94it [17:01, 10.96s/it]
95it [17:12, 10.95s/it]
96it [17:23, 10.93s/it]
97it [17:34, 10.92s/it]
98it [17:45, 10.92s/it]
99it [17:56, 10.92s/it]
100it [18:07, 10.97s/it]
101it [18:18, 10.98s/it]
102it [18:29, 10.95s/it]
103it [18:40, 10.98s/it]
104it [18:51, 10.96s/it]
105it [19:02, 10.97s/it]
106it [19:13, 10.99s/it]
107it [19:24, 11.00s/it]
108it [19:35, 11.01s/it]
109it [19:46, 10.99s/it]
110it [19:57, 10.99s/it]
111it [20:08, 11.01s/it]
112it [20:19, 11.01s/it]
113it [20:30, 11.02s/it]
114it [20:41, 11.03s/it]
115it [20:52, 10.99s/it]
116it [21:03, 10.99s/it]
117it [21:14, 11.04s/it]
118it [21:25, 11.02s/it]
119it [21:36, 11.02s/it]
120it [21:47, 11.02s/it]
121it [21:58, 11.02s/it]
122it [22:09, 11.03s/it]
123it [22:20, 11.00s/it]
124it [22:31, 11.02s/it]
125it [22:42, 11.00s/it]
126it [22:53, 10.99s/it]
127it [23:04, 10.98s/it]
128it [23:15, 10.91s/it]
129it [23:26, 10.90s/it]
130it [23:37, 10.91s/it]
131it [23:47, 10.91s/it]
132it [23:58, 10.91s/it]
133it [24:09, 10.93s/it]
134it [24:20, 10.89s/it]
135it [24:31, 10.90s/it]
136it [24:42, 10.88s/it]
137it [24:53, 10.86s/it]
138it [25:04, 10.90s/it]
139it [25:15, 10.91s/it]
140it [25:26, 10.94s/it]
141it [25:37, 10.99s/it]
142it [25:48, 11.04s/it]
143it [25:59, 11.10s/it]
144it [26:10, 11.13s/it]
145it [26:21, 11.09s/it]
146it [26:32, 11.02s/it]
147it [26:43, 11.00s/it]
148it [26:54, 11.01s/it]
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623it [1:52:33, 10.87s/it]
624it [1:52:44, 10.87s/it]
625it [1:52:55, 10.88s/it]
626it [1:53:06, 10.89s/it]
627it [1:53:17, 10.90s/it]
628it [1:53:28, 10.88s/it]
629it [1:53:39, 10.88s/it]
630it [1:53:50, 10.87s/it]
631it [1:54:00, 10.87s/it]
632it [1:54:11, 10.88s/it]
633it [1:54:22, 10.90s/it]
634it [1:54:33, 10.91s/it]
635it [1:54:44, 10.91s/it]
636it [1:54:55, 10.90s/it]
637it [1:55:06, 10.90s/it]
638it [1:55:17, 10.91s/it]
639it [1:55:28, 10.89s/it]
640it [1:55:39, 10.89s/it]
641it [1:55:49, 10.88s/it]
642it [1:56:00, 10.88s/it]
643it [1:56:11, 10.85s/it]
644it [1:56:22, 10.85s/it]
645it [1:56:33, 10.85s/it]
646it [1:56:44, 10.84s/it]
647it [1:56:54, 10.82s/it]
648it [1:57:05, 10.81s/it]
649it [1:57:16, 10.78s/it]
650it [1:57:27, 10.77s/it]
651it [1:57:37, 10.79s/it]
652it [1:57:48, 10.81s/it]
653it [1:57:59, 10.81s/it]
654it [1:58:10, 10.81s/it]
655it [1:58:21, 10.80s/it]
656it [1:58:32, 10.81s/it]
657it [1:58:42, 10.79s/it]
658it [1:58:53, 10.81s/it]
659it [1:59:04, 10.82s/it]
660it [1:59:15, 10.82s/it]
661it [1:59:26, 10.84s/it]
662it [1:59:36, 10.83s/it]
663it [1:59:47, 10.83s/it]
664it [1:59:58, 10.82s/it]
665it [2:00:09, 10.84s/it]
666it [2:00:20, 10.83s/it]
667it [2:00:31, 10.82s/it]
668it [2:00:41, 10.83s/it]
669it [2:00:52, 10.81s/it]
670it [2:01:03, 10.81s/it]
671it [2:01:14, 10.82s/it]
672it [2:01:25, 10.82s/it]
673it [2:01:36, 10.84s/it]
674it [2:01:46, 10.85s/it]
675it [2:01:57, 10.86s/it]
676it [2:02:08, 10.83s/it]
677it [2:02:19, 10.85s/it]
678it [2:02:30, 10.84s/it]
679it [2:02:41, 10.83s/it]
680it [2:02:52, 10.85s/it]
681it [2:03:02, 10.83s/it]
682it [2:03:13, 10.81s/it]
683it [2:03:24, 10.80s/it]
684it [2:03:35, 10.79s/it]
685it [2:03:45, 10.81s/it]
686it [2:03:56, 10.81s/it]
687it [2:04:07, 10.78s/it]
688it [2:04:18, 10.76s/it]
689it [2:04:28, 10.73s/it]
690it [2:04:39, 10.70s/it]
691it [2:04:50, 10.69s/it]
692it [2:05:00, 10.69s/it]
693it [2:05:11, 10.71s/it]
694it [2:05:22, 10.73s/it]
695it [2:05:33, 10.71s/it]
696it [2:05:43, 10.69s/it]
697it [2:05:54, 10.65s/it]
698it [2:06:04, 10.63s/it]
699it [2:06:15, 10.63s/it]
700it [2:06:25, 10.59s/it]
701it [2:06:36, 10.61s/it]
702it [2:06:47, 10.62s/it]
703it [2:06:57, 10.60s/it]
704it [2:07:08, 10.60s/it]
705it [2:07:19, 10.61s/it]
706it [2:07:29, 10.59s/it]
707it [2:07:40, 10.60s/it]
708it [2:07:50, 10.57s/it]
709it [2:08:01, 10.56s/it]
710it [2:08:11, 10.56s/it]
711it [2:08:22, 10.55s/it]
712it [2:08:32, 10.56s/it]
713it [2:08:43, 10.58s/it]
714it [2:08:53, 10.55s/it]
715it [2:09:04, 10.57s/it]
716it [2:09:15, 10.55s/it]
717it [2:09:25, 10.55s/it]
718it [2:09:36, 10.55s/it]
719it [2:09:46, 10.53s/it]
720it [2:09:57, 10.53s/it]
721it [2:10:07, 10.54s/it]
722it [2:10:18, 10.55s/it]
723it [2:10:28, 10.54s/it]
724it [2:10:39, 10.56s/it]
725it [2:10:50, 10.56s/it]
726it [2:11:00, 10.56s/it]
727it [2:11:11, 10.55s/it]
728it [2:11:21, 10.54s/it]
729it [2:11:32, 10.51s/it]
730it [2:11:42, 10.49s/it]
731it [2:11:53, 10.49s/it]
732it [2:12:03, 10.50s/it]
733it [2:12:14, 10.49s/it]
734it [2:12:24, 10.51s/it]
735it [2:12:35, 10.51s/it]
736it [2:12:45, 10.53s/it]
737it [2:12:56, 10.52s/it]
738it [2:13:06, 10.54s/it]
739it [2:13:17, 10.53s/it]
740it [2:13:27, 10.52s/it]
741it [2:13:38, 10.51s/it]
742it [2:13:48, 10.51s/it]
743it [2:13:59, 10.52s/it]
744it [2:14:09, 10.54s/it]
745it [2:14:20, 10.56s/it]
746it [2:14:31, 10.54s/it]
747it [2:14:41, 10.55s/it]
748it [2:14:52, 10.55s/it]
749it [2:15:02, 10.53s/it]
750it [2:15:13, 10.54s/it]
751it [2:15:23, 10.53s/it]
752it [2:15:34, 10.55s/it]
753it [2:15:44, 10.54s/it]
754it [2:15:55, 10.54s/it]
755it [2:16:05, 10.55s/it]
756it [2:16:16, 10.55s/it]
757it [2:16:26, 10.53s/it]
758it [2:16:37, 10.54s/it]
759it [2:16:48, 10.54s/it]
760it [2:16:58, 10.52s/it]
761it [2:17:09, 10.53s/it]
762it [2:17:19, 10.55s/it]
763it [2:17:30, 10.54s/it]
764it [2:17:40, 10.56s/it]
765it [2:17:51, 10.56s/it]
766it [2:18:01, 10.54s/it]
767it [2:18:12, 10.53s/it]
768it [2:18:22, 10.52s/it]
769it [2:18:33, 10.52s/it]
770it [2:18:43, 10.53s/it]
771it [2:18:54, 10.53s/it]
772it [2:19:04, 10.52s/it]
773it [2:19:15, 10.52s/it]
774it [2:19:26, 10.51s/it]
775it [2:19:36, 10.52s/it]
776it [2:19:47, 10.51s/it]
777it [2:19:57, 10.50s/it]
778it [2:20:07, 10.49s/it]
779it [2:20:18, 10.49s/it]
780it [2:20:28, 10.50s/it]
781it [2:20:39, 10.51s/it]
782it [2:20:49, 10.50s/it]
783it [2:21:00, 10.51s/it]
784it [2:21:11, 10.53s/it]
785it [2:21:21, 10.55s/it]
786it [2:21:32, 10.54s/it]
787it [2:21:42, 10.52s/it]
788it [2:21:53, 10.53s/it]
789it [2:22:03, 10.53s/it]
790it [2:22:14, 10.49s/it]
791it [2:22:24, 10.50s/it]
792it [2:22:35, 10.49s/it]
793it [2:22:45, 10.50s/it]
794it [2:22:56, 10.49s/it]
795it [2:23:06, 10.50s/it]
796it [2:23:17, 10.51s/it]
797it [2:23:27, 10.52s/it]
798it [2:23:38, 10.54s/it]
799it [2:23:49, 10.58s/it]
800it [2:23:59, 10.59s/it]
801it [2:24:10, 10.60s/it]
802it [2:24:20, 10.59s/it]
803it [2:24:31, 10.58s/it]
804it [2:24:41, 10.58s/it]
805it [2:24:52, 10.57s/it]
806it [2:25:03, 10.55s/it]
807it [2:25:13, 10.54s/it]
808it [2:25:24, 10.53s/it]
809it [2:25:34, 10.51s/it]
810it [2:25:44, 10.49s/it]
811it [2:25:55, 10.51s/it]
812it [2:26:06, 10.53s/it]
813it [2:26:16, 10.52s/it]
814it [2:26:27, 10.53s/it]
815it [2:26:37, 10.52s/it]
816it [2:26:48, 10.52s/it]
817it [2:26:58, 10.51s/it]
818it [2:27:09, 10.50s/it]
819it [2:27:19, 10.51s/it]
820it [2:27:30, 10.56s/it]
821it [2:27:40, 10.55s/it]
822it [2:27:51, 10.55s/it]
823it [2:28:01, 10.56s/it]
824it [2:28:12, 10.54s/it]
825it [2:28:23, 10.57s/it]
826it [2:28:33, 10.58s/it]
827it [2:28:44, 10.55s/it]
828it [2:28:54, 10.56s/it]
829it [2:29:05, 10.53s/it]
830it [2:29:15, 10.52s/it]
831it [2:29:26, 10.52s/it]
832it [2:29:36, 10.51s/it]
833it [2:29:47, 10.52s/it]
834it [2:29:57, 10.54s/it]
835it [2:30:08, 10.53s/it]
836it [2:30:18, 10.54s/it]
837it [2:30:29, 10.53s/it]
838it [2:30:39, 10.52s/it]
839it [2:30:50, 10.53s/it]
840it [2:31:00, 10.53s/it]
841it [2:31:11, 10.51s/it]
842it [2:31:21, 10.51s/it]
843it [2:31:32, 10.49s/it]
844it [2:31:42, 10.49s/it]
845it [2:31:53, 10.48s/it]
846it [2:32:03, 10.49s/it]
847it [2:32:14, 10.48s/it]
848it [2:32:24, 10.48s/it]
849it [2:32:35, 10.45s/it]
850it [2:32:45, 10.44s/it]
851it [2:32:56, 10.46s/it]
852it [2:33:06, 10.47s/it]
853it [2:33:17, 10.49s/it]
854it [2:33:27, 10.51s/it]
855it [2:33:38, 10.50s/it]
856it [2:33:48, 10.53s/it]
857it [2:33:59, 10.52s/it]
858it [2:34:09, 10.53s/it]
859it [2:34:20, 10.55s/it]
860it [2:34:30, 10.54s/it]
861it [2:34:41, 10.55s/it]
862it [2:34:51, 10.52s/it]
863it [2:35:02, 10.50s/it]
864it [2:35:12, 10.50s/it]
865it [2:35:23, 10.51s/it]
866it [2:35:33, 10.51s/it]
867it [2:35:44, 10.53s/it]
868it [2:35:54, 10.50s/it]
869it [2:36:05, 10.51s/it]
870it [2:36:15, 10.50s/it]
871it [2:36:26, 10.48s/it]
872it [2:36:36, 10.49s/it]
873it [2:36:47, 10.48s/it]
874it [2:36:57, 10.49s/it]
875it [2:37:08, 10.49s/it]
876it [2:37:18, 10.49s/it]
877it [2:37:29, 10.51s/it]
878it [2:37:39, 10.49s/it]
879it [2:37:50, 10.49s/it]
880it [2:38:00, 10.48s/it]
881it [2:38:11, 10.49s/it]
882it [2:38:21, 10.48s/it]
883it [2:38:32, 10.50s/it]
884it [2:38:42, 10.50s/it]
885it [2:38:53, 10.47s/it]
886it [2:39:03, 10.48s/it]
887it [2:39:14, 10.49s/it]
888it [2:39:24, 10.51s/it]
889it [2:39:35, 10.51s/it]
890it [2:39:45, 10.49s/it]
891it [2:39:56, 10.48s/it]
892it [2:40:06, 10.48s/it]
893it [2:40:17, 10.48s/it]
894it [2:40:27, 10.48s/it]
895it [2:40:38, 10.49s/it]
896it [2:40:48, 10.48s/it]
897it [2:40:59, 10.45s/it]
898it [2:41:09, 10.47s/it]
899it [2:41:19, 10.46s/it]
900it [2:41:30, 10.47s/it]
901it [2:41:40, 10.49s/it]
902it [2:41:51, 10.48s/it]
903it [2:42:01, 10.50s/it]
904it [2:42:12, 10.51s/it]
905it [2:42:23, 10.51s/it]
906it [2:42:33, 10.52s/it]
907it [2:42:44, 10.52s/it]
908it [2:42:54, 10.54s/it]
909it [2:43:05, 10.56s/it]
910it [2:43:15, 10.57s/it]
911it [2:43:26, 10.56s/it]
912it [2:43:36, 10.55s/it]
913it [2:43:47, 10.56s/it]
914it [2:43:58, 10.55s/it]
915it [2:44:08, 10.54s/it]
916it [2:44:19, 10.53s/it]
917it [2:44:29, 10.53s/it]
918it [2:44:40, 10.50s/it]
919it [2:44:50, 10.48s/it]
920it [2:45:01, 10.50s/it]
921it [2:45:11, 10.46s/it]
922it [2:45:21, 10.46s/it]
923it [2:45:32, 10.45s/it]
924it [2:45:42, 10.45s/it]
925it [2:45:53, 10.46s/it]
926it [2:46:03, 10.47s/it]
927it [2:46:14, 10.45s/it]
928it [2:46:24, 10.45s/it]
929it [2:46:35, 10.47s/it]
930it [2:46:45, 10.49s/it]
931it [2:46:56, 10.50s/it]
932it [2:47:06, 10.51s/it]
933it [2:47:17, 10.49s/it]
934it [2:47:27, 10.49s/it]
935it [2:47:38, 10.49s/it]
936it [2:47:48, 10.45s/it]
937it [2:47:58, 10.44s/it]
938it [2:48:09, 10.43s/it]
939it [2:48:19, 10.44s/it]
940it [2:48:30, 10.45s/it]
941it [2:48:40, 10.44s/it]
942it [2:48:51, 10.45s/it]
943it [2:49:01, 10.44s/it]
944it [2:49:11, 10.45s/it]
945it [2:49:22, 10.44s/it]
946it [2:49:32, 10.41s/it]
947it [2:49:43, 10.42s/it]
948it [2:49:53, 10.42s/it]
949it [2:50:04, 10.42s/it]
950it [2:50:14, 10.43s/it]
951it [2:50:24, 10.43s/it]
952it [2:50:35, 10.41s/it]
953it [2:50:45, 10.43s/it]
954it [2:50:56, 10.43s/it]
955it [2:51:06, 10.44s/it]
956it [2:51:17, 10.42s/it]
957it [2:51:27, 10.41s/it]
958it [2:51:37, 10.42s/it]
959it [2:51:48, 10.41s/it]
960it [2:51:58, 10.39s/it]
961it [2:52:08, 10.38s/it]
962it [2:52:19, 10.41s/it]
963it [2:52:29, 10.42s/it]
964it [2:52:40, 10.45s/it]
965it [2:52:50, 10.43s/it]
966it [2:53:01, 10.44s/it]
967it [2:53:11, 10.44s/it]
968it [2:53:22, 10.43s/it]
969it [2:53:32, 10.41s/it]
970it [2:53:42, 10.41s/it]
971it [2:53:53, 10.44s/it]
972it [2:54:03, 10.47s/it]
973it [2:54:14, 10.51s/it]
974it [2:54:24, 10.51s/it]
975it [2:54:35, 10.51s/it]
976it [2:54:46, 10.51s/it]
977it [2:54:56, 10.50s/it]
978it [2:55:06, 10.49s/it]
979it [2:55:17, 10.49s/it]
980it [2:55:27, 10.46s/it]
981it [2:55:38, 10.49s/it]
982it [2:55:48, 10.49s/it]
983it [2:55:59, 10.47s/it]
984it [2:56:09, 10.50s/it]
985it [2:56:20, 10.47s/it]
986it [2:56:30, 10.47s/it]
987it [2:56:41, 10.44s/it]
988it [2:56:51, 10.43s/it]
989it [2:57:01, 10.44s/it]
990it [2:57:12, 10.43s/it]
991it [2:57:22, 10.42s/it]
992it [2:57:33, 10.44s/it]
993it [2:57:43, 10.43s/it]
994it [2:57:54, 10.44s/it]
995it [2:58:04, 10.43s/it]
996it [2:58:14, 10.42s/it]
997it [2:58:25, 10.42s/it]
998it [2:58:35, 10.42s/it]
999it [2:58:46, 10.40s/it]
1000it [2:58:56, 10.42s/it]
1000it [2:58:56, 10.74s/it]
Error counts:
	cyclic_id: 0
	cyclic_inchikey: 0
	cyclic_scaffold: 0
	cyclic_mwt: 0
	cyclic_clogp: 0
	cyclic_tpsa: 0
⏰ Completed process in 8:35:59.564249

0it [00:00, ?it/s]
1it [00:00,  9.87it/s]
2it [00:00,  9.49it/s]
3it [00:00,  9.54it/s]
4it [00:00,  9.58it/s]
5it [00:00,  9.57it/s]
6it [00:00,  9.57it/s]
7it [00:00,  9.59it/s]
8it [00:00,  9.57it/s]
9it [00:00,  9.56it/s]
10it [00:01,  9.58it/s]
11it [00:01,  9.58it/s]
12it [00:01,  9.57it/s]
13it [00:01,  9.57it/s]
14it [00:01,  9.58it/s]
15it [00:01,  9.58it/s]
16it [00:01,  9.63it/s]
17it [00:01,  9.60it/s]
18it [00:01,  9.60it/s]
19it [00:01,  9.52it/s]
20it [00:02,  9.53it/s]
21it [00:02,  9.54it/s]
22it [00:02,  9.56it/s]
23it [00:02,  9.54it/s]
24it [00:02,  9.53it/s]
25it [00:02,  9.57it/s]
26it [00:02,  9.52it/s]
27it [00:02,  9.55it/s]
28it [00:02,  9.54it/s]
29it [00:03,  9.55it/s]
30it [00:03,  9.50it/s]
31it [00:03,  9.53it/s]
32it [00:03,  9.55it/s]
33it [00:03,  9.51it/s]
34it [00:03,  9.46it/s]
35it [00:03,  9.46it/s]
36it [00:03,  9.50it/s]
37it [00:03,  9.48it/s]
38it [00:03,  9.51it/s]
39it [00:04,  9.54it/s]
40it [00:04,  9.49it/s]
41it [00:04,  9.51it/s]
42it [00:04,  9.51it/s]
43it [00:04,  9.57it/s]
44it [00:04,  9.53it/s]
45it [00:04,  9.56it/s]
46it [00:04,  9.58it/s]
47it [00:04,  9.57it/s]
48it [00:05,  9.53it/s]
49it [00:05,  9.54it/s]
50it [00:05,  9.59it/s]
51it [00:05,  9.56it/s]
52it [00:05,  9.54it/s]
53it [00:05,  9.58it/s]
54it [00:05,  9.59it/s]
55it [00:05,  9.56it/s]
56it [00:05,  9.55it/s]
57it [00:05,  9.54it/s]
58it [00:06,  9.55it/s]
59it [00:06,  9.48it/s]
60it [00:06,  9.51it/s]
61it [00:06,  9.53it/s]
62it [00:06,  9.56it/s]
63it [00:06,  9.55it/s]
64it [00:06,  9.56it/s]
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Split counts:
	train: 674000
	test: 164000
	validation: 162000
⏰ Completed process in 8:37:45.466735
++ date
+ echo 'Sat  2 Nov 00:37:08 GMT 2024 :: 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.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-34000000-35000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/train
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/train
++ date
+ echo 'Sat  2 Nov 00:37:08 GMT 2024 :: Saving train...'
Sat  2 Nov 00:37:08 GMT 2024 :: Saving train...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.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 00:38:05 GMT 2024 :: 20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/test
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/test
++ date
+ echo 'Sat  2 Nov 00:38:05 GMT 2024 :: Saving test...'
Sat  2 Nov 00:38:05 GMT 2024 :: Saving test...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.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 00:38:30 GMT 2024 :: 20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/validation
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/validation
++ date
+ echo 'Sat  2 Nov 00:38:30 GMT 2024 :: Saving validation...'
Sat  2 Nov 00:38:30 GMT 2024 :: Saving validation...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.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 00:38:56 GMT 2024 :: 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz'
+ '[' -e 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz.success ']'
+ rm 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-34000000-35000000.csv.gz.success
+ set +x
Sat  2 Nov 00:38:56 GMT 2024 > Peptide generation complete