20241101_peptides_6-12x100M_l-10_n-100000000_slice-3000000-4000000.log

Fri  1 Nov 15:54:11 GMT 2024 > Generating peptides on cn080
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 15:54:11 GMT 2024 > Running /camp/apps/eb/software/Anaconda3/2023.03/bin/python : Python 3.10.10
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
Fri  1 Nov 15:54:11 GMT 2024 > There are 10240000000000 peptides of length 10; generating 100000000 (0.000976563 %)
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...
+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 3000000 4000000
+ schemist split --type random --train 0.7 --test 0.15 --column cysteine_to_N_cyclization --seed 1
+ 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
+ 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 0x7f9c60bf3240>
🚀 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 0x7f6d6115f4c0>
🚀 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 0x7f623db679c0>
🚀 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: ['3000000', '4000000']
	seed: 1
	prefix: GY
	suffix: CGSGSGS
	type: aa
	d_aa_only: False
	include_d_aa: False
	func: <function _enum at 0x7f683ba0f880>
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. 
🚀 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 0x7ff6f12f7240>

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865it [15:31,  1.04s/it]
866it [15:32,  1.04s/it]
867it [15:33,  1.03s/it]
868it [15:34,  1.02s/it]
869it [15:35,  1.02s/it]
870it [15:36,  1.02s/it]
871it [15:37,  1.01s/it]
872it [15:38,  1.02s/it]
873it [15:39,  1.02s/it]
874it [15:40,  1.01s/it]
875it [15:41,  1.02s/it]
876it [15:42,  1.02s/it]
877it [15:43,  1.02s/it]
878it [15:44,  1.01s/it]
879it [15:45,  1.01s/it]
880it [15:46,  1.02s/it]
881it [15:47,  1.01s/it]
882it [15:48,  1.01s/it]
883it [15:49,  1.03s/it]
884it [15:50,  1.03s/it]
885it [15:51,  1.03s/it]
886it [15:52,  1.03s/it]
887it [15:53,  1.03s/it]
888it [15:54,  1.01s/it]
889it [15:55,  1.01s/it]
890it [15:56,  1.01s/it]
891it [15:57,  1.01s/it]
892it [15:58,  1.01s/it]
893it [15:59,  1.01s/it]
894it [16:00,  1.02s/it]
895it [16:01,  1.02s/it]
896it [16:02,  1.02s/it]
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]
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977it [2:56:02, 10.74s/it]
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]
986it [2:57:39, 10.73s/it]
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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704it [1:42:21,  8.77s/it]
705it [1:42:30,  8.78s/it]
706it [1:42:38,  8.79s/it]
707it [1:42:47,  8.82s/it]
708it [1:42:56,  8.84s/it]
709it [1:43:05,  8.85s/it]
710it [1:43:14,  8.86s/it]
711it [1:43:23,  8.87s/it]
712it [1:43:32,  8.87s/it]
713it [1:43:41,  8.88s/it]
714it [1:43:49,  8.87s/it]
715it [1:43:58,  8.85s/it]
716it [1:44:07,  8.85s/it]
717it [1:44:16,  8.87s/it]
718it [1:44:25,  8.86s/it]
719it [1:44:34,  8.87s/it]
720it [1:44:43,  8.88s/it]
721it [1:44:52,  8.88s/it]
722it [1:45:00,  8.87s/it]
723it [1:45:09,  8.88s/it]
724it [1:45:18,  8.88s/it]
725it [1:45:27,  8.86s/it]
726it [1:45:36,  8.89s/it]
727it [1:45:45,  8.88s/it]
728it [1:45:54,  8.87s/it]
729it [1:46:03,  8.88s/it]
730it [1:46:11,  8.88s/it]
731it [1:46:20,  8.87s/it]
732it [1:46:29,  8.85s/it]
733it [1:46:38,  8.85s/it]
734it [1:46:47,  8.85s/it]
735it [1:46:56,  8.87s/it]
736it [1:47:04,  8.85s/it]
737it [1:47:13,  8.85s/it]
738it [1:47:22,  8.86s/it]
739it [1:47:31,  8.86s/it]
740it [1:47:40,  8.87s/it]
741it [1:47:49,  8.88s/it]
742it [1:47:58,  8.88s/it]
743it [1:48:07,  8.86s/it]
744it [1:48:15,  8.84s/it]
745it [1:48:24,  8.85s/it]
746it [1:48:33,  8.84s/it]
747it [1:48:42,  8.83s/it]
748it [1:48:51,  8.84s/it]
749it [1:49:00,  8.84s/it]
750it [1:49:08,  8.82s/it]
751it [1:49:17,  8.83s/it]
752it [1:49:26,  8.83s/it]
753it [1:49:35,  8.82s/it]
754it [1:49:44,  8.81s/it]
755it [1:49:52,  8.80s/it]
756it [1:50:01,  8.77s/it]
757it [1:50:10,  8.74s/it]
758it [1:50:19,  8.75s/it]
759it [1:50:27,  8.73s/it]
760it [1:50:36,  8.73s/it]
761it [1:50:45,  8.74s/it]
762it [1:50:53,  8.75s/it]
763it [1:51:02,  8.73s/it]
764it [1:51:11,  8.74s/it]
765it [1:51:20,  8.75s/it]
766it [1:51:28,  8.74s/it]
767it [1:51:37,  8.76s/it]
768it [1:51:46,  8.76s/it]
769it [1:51:55,  8.76s/it]
770it [1:52:03,  8.75s/it]
771it [1:52:12,  8.76s/it]
772it [1:52:21,  8.77s/it]
773it [1:52:30,  8.77s/it]
774it [1:52:39,  8.77s/it]
775it [1:52:47,  8.78s/it]
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]
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619it [1:51:50, 10.58s/it]
620it [1:52:00, 10.57s/it]
621it [1:52:11, 10.56s/it]
622it [1:52:21, 10.58s/it]
623it [1:52:32, 10.55s/it]
624it [1:52:42, 10.51s/it]
625it [1:52:53, 10.50s/it]
626it [1:53:03, 10.48s/it]
627it [1:53:14, 10.49s/it]
628it [1:53:24, 10.46s/it]
629it [1:53:35, 10.44s/it]
630it [1:53:45, 10.44s/it]
631it [1:53:55, 10.43s/it]
632it [1:54:06, 10.44s/it]
633it [1:54:16, 10.44s/it]
634it [1:54:27, 10.43s/it]
635it [1:54:37, 10.46s/it]
636it [1:54:48, 10.46s/it]
637it [1:54:58, 10.42s/it]
638it [1:55:08, 10.42s/it]
639it [1:55:19, 10.42s/it]
640it [1:55:29, 10.42s/it]
641it [1:55:40, 10.41s/it]
642it [1:55:50, 10.38s/it]
643it [1:56:00, 10.39s/it]
644it [1:56:11, 10.41s/it]
645it [1:56:21, 10.41s/it]
646it [1:56:32, 10.39s/it]
647it [1:56:42, 10.39s/it]
648it [1:56:52, 10.39s/it]
649it [1:57:03, 10.39s/it]
650it [1:57:13, 10.37s/it]
651it [1:57:23, 10.37s/it]
652it [1:57:34, 10.40s/it]
653it [1:57:44, 10.40s/it]
654it [1:57:55, 10.40s/it]
655it [1:58:05, 10.40s/it]
656it [1:58:16, 10.40s/it]
657it [1:58:26, 10.39s/it]
658it [1:58:36, 10.42s/it]
659it [1:58:47, 10.42s/it]
660it [1:58:57, 10.43s/it]
661it [1:59:08, 10.41s/it]
662it [1:59:18, 10.41s/it]
663it [1:59:28, 10.41s/it]
664it [1:59:39, 10.41s/it]
665it [1:59:49, 10.39s/it]
666it [2:00:00, 10.39s/it]
667it [2:00:10, 10.39s/it]
668it [2:00:20, 10.38s/it]
669it [2:00:31, 10.39s/it]
670it [2:00:41, 10.38s/it]
671it [2:00:51, 10.38s/it]
672it [2:01:02, 10.38s/it]
673it [2:01:12, 10.38s/it]
674it [2:01:23, 10.38s/it]
675it [2:01:33, 10.37s/it]
676it [2:01:43, 10.36s/it]
677it [2:01:54, 10.37s/it]
678it [2:02:04, 10.36s/it]
679it [2:02:14, 10.38s/it]
680it [2:02:25, 10.37s/it]
681it [2:02:35, 10.37s/it]
682it [2:02:46, 10.39s/it]
683it [2:02:56, 10.39s/it]
684it [2:03:06, 10.38s/it]
685it [2:03:17, 10.39s/it]
686it [2:03:27, 10.39s/it]
687it [2:03:38, 10.38s/it]
688it [2:03:48, 10.38s/it]
689it [2:03:58, 10.40s/it]
690it [2:04:09, 10.40s/it]
691it [2:04:19, 10.39s/it]
692it [2:04:29, 10.38s/it]
693it [2:04:40, 10.36s/it]
694it [2:04:50, 10.35s/it]
695it [2:05:01, 10.36s/it]
696it [2:05:11, 10.37s/it]
697it [2:05:21, 10.38s/it]
698it [2:05:32, 10.36s/it]
699it [2:05:42, 10.36s/it]
700it [2:05:52, 10.35s/it]
701it [2:06:03, 10.36s/it]
702it [2:06:13, 10.37s/it]
703it [2:06:23, 10.37s/it]
704it [2:06:34, 10.39s/it]
705it [2:06:44, 10.37s/it]
706it [2:06:55, 10.37s/it]
707it [2:07:05, 10.36s/it]
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]
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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