20241101_peptides_6-12x100M_l-10_n-100000000_slice-27000000-28000000.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 = 27000000 to 28000000; 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-27000000-28000000.csv.gz...
+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 27000000 28000000
+ schemist convert --column cysteine_to_N_cyclization --to id inchikey scaffold mwt clogp tpsa --prefix cyclic_ --options prefix=SCB-
+ schemist convert --column SMILES --to id inchikey scaffold mwt clogp tpsa --prefix linear_ --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 '	' ,
🚀 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 0x7fab81e779c0>
🚀 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: ['27000000', '28000000']
	seed: 1
	prefix: GY
	suffix: CGSGSGS
	type: aa
	d_aa_only: False
	include_d_aa: False
	func: <function _enum at 0x7f4a3978f880>
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 0x7f7a4fcd7240>
🚀 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 0x7f7c377534c0>
🚀 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 0x7fcb8803b240>

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865it [16:47,  1.10s/it]
866it [16:48,  1.09s/it]
867it [16:49,  1.10s/it]
868it [16:50,  1.11s/it]
869it [16:51,  1.14s/it]
870it [16:53,  1.14s/it]
871it [16:54,  1.11s/it]
872it [16:55,  1.09s/it]
873it [16:56,  1.09s/it]
874it [16:57,  1.11s/it]
875it [16:58,  1.13s/it]
876it [16:59,  1.13s/it]
877it [17:00,  1.09s/it]
878it [17:01,  1.07s/it]
879it [17:02,  1.09s/it]
880it [17:04,  1.12s/it]
881it [17:05,  1.15s/it]
882it [17:06,  1.17s/it]
883it [17:07,  1.13s/it]
884it [17:08,  1.11s/it]
885it [17:09,  1.13s/it]
886it [17:11,  1.15s/it]
887it [17:12,  1.17s/it]
888it [17:13,  1.15s/it]
889it [17:14,  1.11s/it]
890it [17:15,  1.10s/it]
891it [17:16,  1.11s/it]
892it [17:17,  1.13s/it]
893it [17:18,  1.15s/it]
894it [17:20,  1.13s/it]
895it [17:21,  1.10s/it]
896it [17:22,  1.09s/it]
897it [17:23,  1.10s/it]
898it [17:24,  1.13s/it]
899it [17:25,  1.16s/it]
900it [17:26,  1.15s/it]
901it [17:27,  1.13s/it]
902it [17:28,  1.11s/it]
903it [17:30,  1.11s/it]
904it [17:31,  1.15s/it]
905it [17:32,  1.16s/it]
906it [17:33,  1.14s/it]
907it [17:34,  1.11s/it]
908it [17:35,  1.09s/it]
909it [17:36,  1.10s/it]
910it [17:37,  1.12s/it]
911it [17:39,  1.15s/it]
912it [17:40,  1.16s/it]
913it [17:41,  1.13s/it]
914it [17:42,  1.11s/it]
915it [17:43,  1.11s/it]
916it [17:44,  1.13s/it]
917it [17:45,  1.16s/it]
918it [17:47,  1.17s/it]
919it [17:48,  1.13s/it]
920it [17:49,  1.10s/it]
921it [17:50,  1.10s/it]
922it [17:51,  1.13s/it]
923it [17:52,  1.15s/it]
924it [17:53,  1.18s/it]
925it [17:55,  1.16s/it]
926it [17:56,  1.12s/it]
927it [17:57,  1.12s/it]
928it [17:58,  1.15s/it]
929it [17:59,  1.16s/it]
930it [18:00,  1.15s/it]
931it [18:01,  1.12s/it]
932it [18:02,  1.09s/it]
933it [18:04,  1.12s/it]
934it [18:05,  1.14s/it]
935it [18:06,  1.16s/it]
936it [18:07,  1.15s/it]
937it [18:08,  1.12s/it]
938it [18:09,  1.10s/it]
939it [18:10,  1.11s/it]
940it [18:12,  1.15s/it]
941it [18:13,  1.16s/it]
942it [18:14,  1.15s/it]
943it [18:15,  1.12s/it]
944it [18:16,  1.09s/it]
945it [18:17,  1.10s/it]
946it [18:18,  1.12s/it]
947it [18:19,  1.14s/it]
948it [18:21,  1.15s/it]
949it [18:22,  1.12s/it]
950it [18:23,  1.10s/it]
951it [18:24,  1.11s/it]
952it [18:25,  1.14s/it]
953it [18:26,  1.16s/it]
954it [18:27,  1.15s/it]
955it [18:28,  1.11s/it]
956it [18:29,  1.11s/it]
957it [18:31,  1.13s/it]
958it [18:32,  1.16s/it]
959it [18:33,  1.17s/it]
960it [18:34,  1.14s/it]
961it [18:35,  1.11s/it]
962it [18:36,  1.09s/it]
963it [18:37,  1.11s/it]
964it [18:39,  1.13s/it]
965it [18:40,  1.14s/it]
966it [18:41,  1.12s/it]
967it [18:42,  1.10s/it]
968it [18:43,  1.08s/it]
969it [18:44,  1.10s/it]
970it [18:45,  1.13s/it]
971it [18:46,  1.16s/it]
972it [18:48,  1.14s/it]
973it [18:49,  1.11s/it]
974it [18:50,  1.09s/it]
975it [18:51,  1.09s/it]
976it [18:52,  1.12s/it]
977it [18:53,  1.13s/it]
978it [18:54,  1.11s/it]
979it [18:55,  1.07s/it]
980it [18:56,  1.07s/it]
981it [18:57,  1.08s/it]
982it [18:58,  1.11s/it]
983it [19:00,  1.13s/it]
984it [19:01,  1.11s/it]
985it [19:02,  1.09s/it]
986it [19:03,  1.08s/it]
987it [19:04,  1.10s/it]
988it [19:05,  1.13s/it]
989it [19:06,  1.15s/it]
990it [19:07,  1.13s/it]
991it [19:08,  1.09s/it]
992it [19:09,  1.08s/it]
993it [19:11,  1.08s/it]
994it [19:12,  1.11s/it]
995it [19:13,  1.12s/it]
996it [19:14,  1.15s/it]
997it [19:15,  1.12s/it]
998it [19:16,  1.10s/it]
999it [19:17,  1.11s/it]
1000it [19:18,  1.12s/it]
1000it [19:18,  1.16s/it]
Enumerated peptides:
	Number of peptides: 1000000
Conversion errors:
	SMILES: 0
⏰ Completed process in 0:19:18.999897

0it [00:00, ?it/s]
1it [00:10, 10.89s/it]
2it [00:21, 10.76s/it]
3it [00:32, 10.76s/it]
4it [00:42, 10.71s/it]
5it [00:53, 10.72s/it]
6it [01:04, 10.75s/it]
7it [01:15, 10.72s/it]
8it [01:25, 10.72s/it]
9it [01:36, 10.73s/it]
10it [01:47, 10.72s/it]
11it [01:58, 10.72s/it]
12it [02:08, 10.71s/it]
13it [02:19, 10.68s/it]
14it [02:30, 10.69s/it]
15it [02:40, 10.72s/it]
16it [02:51, 10.70s/it]
17it [03:02, 10.72s/it]
18it [03:12, 10.72s/it]
19it [03:23, 10.71s/it]
20it [03:34, 10.73s/it]
21it [03:45, 10.72s/it]
22it [03:55, 10.74s/it]
23it [04:06, 10.77s/it]
24it [04:17, 10.72s/it]
25it [04:28, 10.75s/it]
26it [04:38, 10.75s/it]
27it [04:49, 10.75s/it]
28it [05:00, 10.76s/it]
29it [05:11, 10.76s/it]
30it [05:21, 10.74s/it]
31it [05:32, 10.76s/it]
32it [05:43, 10.78s/it]
33it [05:54, 10.71s/it]
34it [06:04, 10.71s/it]
35it [06:15, 10.69s/it]
36it [06:26, 10.68s/it]
37it [06:36, 10.70s/it]
38it [06:47, 10.70s/it]
39it [06:58, 10.72s/it]
40it [07:08, 10.69s/it]
41it [07:19, 10.69s/it]
42it [07:30, 10.72s/it]
43it [07:41, 10.71s/it]
44it [07:51, 10.72s/it]
45it [08:02, 10.69s/it]
46it [08:13, 10.71s/it]
47it [08:23, 10.68s/it]
48it [08:34, 10.65s/it]
49it [08:45, 10.67s/it]
50it [08:55, 10.68s/it]
51it [09:06, 10.66s/it]
52it [09:17, 10.65s/it]
53it [09:27, 10.67s/it]
54it [09:38, 10.70s/it]
55it [09:49, 10.66s/it]
56it [09:59, 10.67s/it]
57it [10:10, 10.71s/it]
58it [10:21, 10.72s/it]
59it [10:32, 10.69s/it]
60it [10:42, 10.69s/it]
61it [10:53, 10.67s/it]
62it [11:04, 10.68s/it]
63it [11:14, 10.68s/it]
64it [11:25, 10.68s/it]
65it [11:35, 10.67s/it]
66it [11:46, 10.69s/it]
67it [11:57, 10.67s/it]
68it [12:07, 10.66s/it]
69it [12:18, 10.66s/it]
70it [12:29, 10.67s/it]
71it [12:40, 10.69s/it]
72it [12:50, 10.66s/it]
73it [13:01, 10.65s/it]
74it [13:11, 10.66s/it]
75it [13:22, 10.65s/it]
76it [13:33, 10.65s/it]
77it [13:43, 10.66s/it]
78it [13:54, 10.69s/it]
79it [14:05, 10.71s/it]
80it [14:16, 10.84s/it]
81it [14:27, 10.99s/it]
82it [14:39, 11.07s/it]
83it [14:50, 11.16s/it]
84it [15:02, 11.24s/it]
85it [15:13, 11.34s/it]
86it [15:24, 11.35s/it]
87it [15:36, 11.42s/it]
88it [15:48, 11.46s/it]
89it [15:59, 11.44s/it]
90it [16:10, 11.46s/it]
91it [16:22, 11.43s/it]
92it [16:33, 11.45s/it]
93it [16:45, 11.45s/it]
94it [16:56, 11.42s/it]
95it [17:07, 11.39s/it]
96it [17:19, 11.30s/it]
97it [17:30, 11.34s/it]
98it [17:41, 11.33s/it]
99it [17:53, 11.40s/it]
100it [18:04, 11.41s/it]
101it [18:16, 11.50s/it]
102it [18:27, 11.48s/it]
103it [18:39, 11.46s/it]
104it [18:50, 11.47s/it]
105it [19:02, 11.39s/it]
106it [19:13, 11.39s/it]
107it [19:24, 11.25s/it]
108it [19:35, 11.26s/it]
109it [19:47, 11.34s/it]
110it [19:58, 11.38s/it]
111it [20:10, 11.43s/it]
112it [20:21, 11.47s/it]
113it [20:33, 11.49s/it]
114it [20:44, 11.51s/it]
115it [20:56, 11.47s/it]
116it [21:07, 11.52s/it]
117it [21:19, 11.49s/it]
118it [21:30, 11.47s/it]
119it [21:42, 11.53s/it]
120it [21:53, 11.56s/it]
121it [22:05, 11.59s/it]
122it [22:17, 11.63s/it]
123it [22:28, 11.59s/it]
124it [22:40, 11.62s/it]
125it [22:52, 11.58s/it]
126it [23:03, 11.54s/it]
127it [23:15, 11.55s/it]
128it [23:26, 11.48s/it]
129it [23:37, 11.48s/it]
130it [23:49, 11.45s/it]
131it [24:00, 11.43s/it]
132it [24:11, 11.35s/it]
133it [24:23, 11.39s/it]
134it [24:34, 11.41s/it]
135it [24:46, 11.44s/it]
136it [24:57, 11.46s/it]
137it [25:09, 11.50s/it]
138it [25:20, 11.49s/it]
139it [25:32, 11.45s/it]
140it [25:43, 11.40s/it]
141it [25:54, 11.39s/it]
142it [26:06, 11.39s/it]
143it [26:17, 11.41s/it]
144it [26:29, 11.47s/it]
145it [26:40, 11.44s/it]
146it [26:52, 11.43s/it]
147it [27:03, 11.46s/it]
148it [27:15, 11.50s/it]
149it [27:26, 11.48s/it]
150it [27:38, 11.49s/it]
151it [27:48, 11.31s/it]
152it [28:00, 11.31s/it]
153it [28:11, 11.41s/it]
154it [28:23, 11.42s/it]
155it [28:34, 11.47s/it]
156it [28:46, 11.55s/it]
157it [28:58, 11.56s/it]
158it [29:09, 11.54s/it]
159it [29:21, 11.58s/it]
160it [29:33, 11.59s/it]
161it [29:44, 11.57s/it]
162it [29:56, 11.59s/it]
163it [30:07, 11.61s/it]
164it [30:19, 11.62s/it]
165it [30:31, 11.62s/it]
166it [30:42, 11.59s/it]
167it [30:54, 11.56s/it]
168it [31:05, 11.54s/it]
169it [31:17, 11.56s/it]
170it [31:28, 11.38s/it]
171it [31:39, 11.43s/it]
172it [31:51, 11.44s/it]
173it [32:02, 11.52s/it]
174it [32:14, 11.51s/it]
175it [32:25, 11.52s/it]
176it [32:37, 11.53s/it]
177it [32:48, 11.50s/it]
178it [33:00, 11.53s/it]
179it [33:12, 11.54s/it]
180it [33:23, 11.54s/it]
181it [33:35, 11.55s/it]
182it [33:46, 11.58s/it]
183it [33:58, 11.59s/it]
184it [34:10, 11.58s/it]
185it [34:21, 11.60s/it]
186it [34:33, 11.63s/it]
187it [34:44, 11.61s/it]
188it [34:56, 11.61s/it]
189it [35:08, 11.57s/it]
190it [35:19, 11.53s/it]
191it [35:31, 11.57s/it]
192it [35:42, 11.61s/it]
193it [35:54, 11.62s/it]
194it [36:06, 11.63s/it]
195it [36:17, 11.68s/it]
196it [36:29, 11.64s/it]
197it [36:41, 11.69s/it]
198it [36:53, 11.70s/it]
199it [37:04, 11.72s/it]
200it [37:16, 11.76s/it]
201it [37:28, 11.81s/it]
202it [37:40, 11.83s/it]
203it [37:52, 11.79s/it]
204it [38:03, 11.75s/it]
205it [38:15, 11.72s/it]
206it [38:26, 11.64s/it]
207it [38:38, 11.63s/it]
208it [38:50, 11.65s/it]
209it [39:01, 11.61s/it]
210it [39:13, 11.58s/it]
211it [39:24, 11.63s/it]
212it [39:36, 11.60s/it]
213it [39:48, 11.58s/it]
214it [39:59, 11.59s/it]
215it [40:11, 11.53s/it]
216it [40:22, 11.51s/it]
217it [40:34, 11.59s/it]
218it [40:46, 11.65s/it]
219it [40:57, 11.67s/it]
220it [41:09, 11.66s/it]
221it [41:21, 11.67s/it]
222it [41:32, 11.68s/it]
223it [41:44, 11.70s/it]
224it [41:56, 11.67s/it]
225it [42:07, 11.56s/it]
226it [42:18, 11.50s/it]
227it [42:30, 11.46s/it]
228it [42:42, 11.59s/it]
229it [42:53, 11.66s/it]
230it [43:05, 11.62s/it]
231it [43:16, 11.60s/it]
232it [43:28, 11.56s/it]
233it [43:40, 11.56s/it]
234it [43:51, 11.58s/it]
235it [44:03, 11.62s/it]
236it [44:14, 11.56s/it]
237it [44:26, 11.51s/it]
238it [44:37, 11.58s/it]
239it [44:49, 11.60s/it]
240it [45:01, 11.60s/it]
241it [45:12, 11.52s/it]
242it [45:24, 11.59s/it]
243it [45:35, 11.56s/it]
244it [45:47, 11.60s/it]
245it [45:59, 11.60s/it]
246it [46:10, 11.63s/it]
247it [46:22, 11.63s/it]
248it [46:33, 11.61s/it]
249it [46:45, 11.64s/it]
250it [46:57, 11.77s/it]
251it [47:09, 11.69s/it]
252it [47:20, 11.65s/it]
253it [47:32, 11.67s/it]
254it [47:43, 11.55s/it]
255it [47:55, 11.55s/it]
256it [48:07, 11.61s/it]
257it [48:18, 11.65s/it]
258it [48:30, 11.62s/it]
259it [48:41, 11.58s/it]
260it [48:53, 11.57s/it]
261it [49:05, 11.61s/it]
262it [49:16, 11.55s/it]
263it [49:28, 11.55s/it]
264it [49:39, 11.48s/it]
265it [49:50, 11.49s/it]
266it [50:02, 11.50s/it]
267it [50:14, 11.54s/it]
268it [50:25, 11.38s/it]
269it [50:36, 11.40s/it]
270it [50:48, 11.45s/it]
271it [50:59, 11.47s/it]
272it [51:10, 11.46s/it]
273it [51:22, 11.48s/it]
274it [51:34, 11.49s/it]
275it [51:45, 11.49s/it]
276it [51:56, 11.48s/it]
277it [52:08, 11.45s/it]
278it [52:19, 11.49s/it]
279it [52:31, 11.51s/it]
280it [52:43, 11.58s/it]
281it [52:54, 11.41s/it]
282it [53:05, 11.41s/it]
283it [53:17, 11.44s/it]
284it [53:28, 11.46s/it]
285it [53:39, 11.39s/it]
286it [53:51, 11.37s/it]
287it [54:02, 11.42s/it]
288it [54:14, 11.50s/it]
289it [54:25, 11.48s/it]
290it [54:37, 11.50s/it]
291it [54:48, 11.50s/it]
292it [55:00, 11.48s/it]
293it [55:11, 11.44s/it]
294it [55:22, 11.30s/it]
295it [55:33, 11.26s/it]
296it [55:45, 11.29s/it]
297it [55:56, 11.32s/it]
298it [56:08, 11.34s/it]
299it [56:19, 11.40s/it]
300it [56:31, 11.42s/it]
301it [56:42, 11.46s/it]
302it [56:54, 11.50s/it]
303it [57:05, 11.52s/it]
304it [57:17, 11.49s/it]
305it [57:28, 11.45s/it]
306it [57:39, 11.45s/it]
307it [57:51, 11.48s/it]
308it [58:03, 11.53s/it]
309it [58:14, 11.58s/it]
310it [58:26, 11.65s/it]
311it [58:38, 11.69s/it]
312it [58:50, 11.68s/it]
313it [59:01, 11.55s/it]
314it [59:12, 11.55s/it]
315it [59:24, 11.58s/it]
316it [59:36, 11.56s/it]
317it [59:47, 11.65s/it]
318it [59:59, 11.64s/it]
319it [1:00:11, 11.62s/it]
320it [1:00:22, 11.63s/it]
321it [1:00:34, 11.65s/it]
322it [1:00:45, 11.59s/it]
323it [1:00:57, 11.58s/it]
324it [1:01:09, 11.60s/it]
325it [1:01:20, 11.62s/it]
326it [1:01:32, 11.55s/it]
327it [1:01:43, 11.54s/it]
328it [1:01:55, 11.55s/it]
329it [1:02:06, 11.51s/it]
330it [1:02:18, 11.46s/it]
331it [1:02:29, 11.49s/it]
332it [1:02:41, 11.48s/it]
333it [1:02:52, 11.45s/it]
334it [1:03:03, 11.31s/it]
335it [1:03:14, 11.36s/it]
336it [1:03:26, 11.39s/it]
337it [1:03:38, 11.50s/it]
338it [1:03:49, 11.49s/it]
339it [1:04:01, 11.58s/it]
340it [1:04:13, 11.61s/it]
341it [1:04:24, 11.61s/it]
342it [1:04:36, 11.62s/it]
343it [1:04:47, 11.64s/it]
344it [1:04:59, 11.70s/it]
345it [1:05:11, 11.66s/it]
346it [1:05:23, 11.68s/it]
347it [1:05:34, 11.64s/it]
348it [1:05:45, 11.45s/it]
349it [1:05:57, 11.47s/it]
350it [1:06:08, 11.50s/it]
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951it [2:55:25, 10.90s/it]
952it [2:55:36, 10.93s/it]
953it [2:55:48, 10.99s/it]
954it [2:55:58, 10.99s/it]
955it [2:56:10, 11.04s/it]
956it [2:56:21, 11.02s/it]
957it [2:56:32, 11.01s/it]
958it [2:56:43, 11.00s/it]
959it [2:56:53, 10.97s/it]
960it [2:57:04, 10.93s/it]
961it [2:57:15, 10.95s/it]
962it [2:57:26, 10.98s/it]
963it [2:57:37, 10.94s/it]
964it [2:57:48, 10.87s/it]
965it [2:57:59, 10.85s/it]
966it [2:58:09, 10.82s/it]
967it [2:58:20, 10.84s/it]
968it [2:58:31, 10.84s/it]
969it [2:58:42, 10.87s/it]
970it [2:58:53, 10.82s/it]
971it [2:59:04, 10.82s/it]
972it [2:59:15, 10.84s/it]
973it [2:59:25, 10.82s/it]
974it [2:59:36, 10.81s/it]
975it [2:59:47, 10.78s/it]
976it [2:59:58, 10.78s/it]
977it [3:00:08, 10.75s/it]
978it [3:00:19, 10.77s/it]
979it [3:00:30, 10.80s/it]
980it [3:00:41, 10.78s/it]
981it [3:00:52, 10.81s/it]
982it [3:01:02, 10.79s/it]
983it [3:01:13, 10.74s/it]
984it [3:01:24, 10.71s/it]
985it [3:01:34, 10.74s/it]
986it [3:01:45, 10.76s/it]
987it [3:01:56, 10.78s/it]
988it [3:02:07, 10.78s/it]
989it [3:02:17, 10.75s/it]
990it [3:02:28, 10.77s/it]
991it [3:02:39, 10.83s/it]
992it [3:02:50, 10.82s/it]
993it [3:03:01, 10.82s/it]
994it [3:03:12, 10.83s/it]
995it [3:03:23, 10.83s/it]
996it [3:03:33, 10.81s/it]
997it [3:03:44, 10.80s/it]
998it [3:03:55, 10.79s/it]
999it [3:04:06, 10.76s/it]
1000it [3:04:16, 10.74s/it]
1000it [3:04:16, 11.06s/it]
Error counts:
	linear_id: 0
	linear_inchikey: 0
	linear_scaffold: 0
	linear_mwt: 0
	linear_clogp: 0
	linear_tpsa: 0
⏰ Completed process in 3:23:37.506192

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701it [1:46:39,  9.13s/it]
702it [1:46:49,  9.11s/it]
703it [1:46:58,  9.15s/it]
704it [1:47:07,  9.16s/it]
705it [1:47:16,  9.12s/it]
706it [1:47:25,  9.19s/it]
707it [1:47:34,  9.14s/it]
708it [1:47:43,  9.12s/it]
709it [1:47:53,  9.16s/it]
710it [1:48:02,  9.17s/it]
711it [1:48:11,  9.13s/it]
712it [1:48:20,  9.22s/it]
713it [1:48:29,  9.15s/it]
714it [1:48:39,  9.16s/it]
715it [1:48:48,  9.18s/it]
716it [1:48:57,  9.11s/it]
717it [1:49:06,  9.14s/it]
718it [1:49:15,  9.18s/it]
719it [1:49:24,  9.12s/it]
720it [1:49:34,  9.20s/it]
721it [1:49:43,  9.16s/it]
722it [1:49:52,  9.16s/it]
723it [1:50:01,  9.17s/it]
724it [1:50:10,  9.12s/it]
725it [1:50:19,  9.17s/it]
726it [1:50:28,  9.15s/it]
727it [1:50:38,  9.17s/it]
728it [1:50:47,  9.18s/it]
729it [1:50:56,  9.11s/it]
730it [1:51:05,  9.20s/it]
731it [1:51:14,  9.21s/it]
732it [1:51:23,  9.12s/it]
733it [1:51:32,  9.07s/it]
734it [1:51:42,  9.15s/it]
735it [1:51:51,  9.12s/it]
736it [1:52:00,  9.10s/it]
737it [1:52:09,  9.15s/it]
738it [1:52:18,  9.11s/it]
739it [1:52:27,  9.15s/it]
740it [1:52:36,  9.17s/it]
741it [1:52:45,  9.09s/it]
742it [1:52:55,  9.15s/it]
743it [1:53:04,  9.17s/it]
744it [1:53:13,  9.15s/it]
745it [1:53:22,  9.21s/it]
746it [1:53:32,  9.24s/it]
747it [1:53:41,  9.21s/it]
748it [1:53:50,  9.14s/it]
749it [1:53:59,  9.14s/it]
750it [1:54:08,  9.19s/it]
751it [1:54:17,  9.21s/it]
752it [1:54:26,  9.15s/it]
753it [1:54:36,  9.23s/it]
754it [1:54:45,  9.25s/it]
755it [1:54:54,  9.18s/it]
756it [1:55:03,  9.20s/it]
757it [1:55:13,  9.17s/it]
758it [1:55:22,  9.17s/it]
759it [1:55:31,  9.21s/it]
760it [1:55:40,  9.12s/it]
761it [1:55:49,  9.18s/it]
762it [1:55:58,  9.20s/it]
763it [1:56:07,  9.13s/it]
764it [1:56:17,  9.15s/it]
765it [1:56:26,  9.11s/it]
766it [1:56:35,  9.17s/it]
767it [1:56:44,  9.19s/it]
768it [1:56:53,  9.12s/it]
769it [1:57:03,  9.20s/it]
770it [1:57:12,  9.18s/it]
771it [1:57:21,  9.13s/it]
772it [1:57:30,  9.16s/it]
773it [1:57:39,  9.12s/it]
774it [1:57:48,  9.10s/it]
775it [1:57:57,  9.17s/it]
776it [1:58:06,  9.16s/it]
777it [1:58:15,  9.11s/it]
778it [1:58:25,  9.15s/it]
779it [1:58:34,  9.12s/it]
780it [1:58:43,  9.09s/it]
781it [1:58:52,  9.18s/it]
782it [1:59:01,  9.14s/it]
783it [1:59:10,  9.17s/it]
784it [1:59:20,  9.18s/it]
785it [1:59:29,  9.20s/it]
786it [1:59:38,  9.13s/it]
787it [1:59:47,  9.18s/it]
788it [1:59:56,  9.19s/it]
789it [2:00:05,  9.11s/it]
790it [2:00:15,  9.18s/it]
791it [2:00:24,  9.17s/it]
792it [2:00:33,  9.13s/it]
793it [2:00:42,  9.19s/it]
794it [2:00:51,  9.18s/it]
795it [2:01:00,  9.13s/it]
796it [2:01:10,  9.17s/it]
797it [2:01:19,  9.17s/it]
798it [2:01:28,  9.14s/it]
799it [2:01:37,  9.21s/it]
800it [2:01:46,  9.23s/it]
801it [2:01:56,  9.20s/it]
802it [2:02:05,  9.25s/it]
803it [2:02:14,  9.25s/it]
804it [2:02:23,  9.16s/it]
805it [2:02:32,  9.20s/it]
806it [2:02:42,  9.22s/it]
807it [2:02:51,  9.18s/it]
808it [2:03:00,  9.15s/it]
809it [2:03:09,  9.17s/it]
810it [2:03:19,  9.24s/it]
811it [2:03:28,  9.23s/it]
812it [2:03:37,  9.14s/it]
813it [2:03:46,  9.18s/it]
814it [2:03:55,  9.21s/it]
815it [2:04:04,  9.16s/it]
816it [2:04:13,  9.10s/it]
817it [2:04:23,  9.19s/it]
818it [2:04:32,  9.24s/it]
819it [2:04:41,  9.27s/it]
820it [2:04:51,  9.28s/it]
821it [2:05:00,  9.23s/it]
822it [2:05:09,  9.20s/it]
823it [2:05:18,  9.22s/it]
824it [2:05:28,  9.29s/it]
825it [2:05:37,  9.25s/it]
826it [2:05:46,  9.20s/it]
827it [2:05:55,  9.23s/it]
828it [2:06:04,  9.23s/it]
829it [2:06:13,  9.15s/it]
830it [2:06:23,  9.17s/it]
831it [2:06:32,  9.28s/it]
832it [2:06:41,  9.30s/it]
833it [2:06:51,  9.28s/it]
834it [2:07:00,  9.38s/it]
835it [2:07:10,  9.36s/it]
836it [2:07:19,  9.32s/it]
837it [2:07:28,  9.34s/it]
838it [2:07:37,  9.30s/it]
839it [2:07:47,  9.33s/it]
840it [2:07:56,  9.30s/it]
841it [2:08:06,  9.42s/it]
842it [2:08:15,  9.37s/it]
843it [2:08:24,  9.39s/it]
844it [2:08:34,  9.35s/it]
845it [2:08:43,  9.28s/it]
846it [2:08:52,  9.28s/it]
847it [2:09:01,  9.22s/it]
848it [2:09:10,  9.25s/it]
849it [2:09:20,  9.29s/it]
850it [2:09:29,  9.31s/it]
851it [2:09:39,  9.38s/it]
852it [2:09:48,  9.32s/it]
853it [2:09:57,  9.26s/it]
854it [2:10:06,  9.25s/it]
855it [2:10:15,  9.16s/it]
856it [2:10:24,  9.14s/it]
857it [2:10:34,  9.18s/it]
858it [2:10:42,  9.11s/it]
859it [2:10:52,  9.18s/it]
860it [2:11:01,  9.18s/it]
861it [2:11:10,  9.14s/it]
862it [2:11:19,  9.20s/it]
863it [2:11:28,  9.17s/it]
864it [2:11:37,  9.09s/it]
865it [2:11:47,  9.17s/it]
866it [2:11:56,  9.17s/it]
867it [2:12:05,  9.10s/it]
868it [2:12:14,  9.17s/it]
869it [2:12:23,  9.21s/it]
870it [2:12:33,  9.23s/it]
871it [2:12:42,  9.21s/it]
872it [2:12:51,  9.13s/it]
873it [2:13:00,  9.10s/it]
874it [2:13:09,  9.23s/it]
875it [2:13:19,  9.37s/it]
876it [2:13:29,  9.42s/it]
877it [2:13:38,  9.37s/it]
878it [2:13:47,  9.35s/it]
879it [2:13:56,  9.30s/it]
880it [2:14:05,  9.20s/it]
881it [2:14:15,  9.20s/it]
882it [2:14:24,  9.23s/it]
883it [2:14:33,  9.18s/it]
884it [2:14:42,  9.15s/it]
885it [2:14:51,  9.13s/it]
886it [2:15:00,  9.15s/it]
887it [2:15:09,  9.11s/it]
888it [2:15:18,  9.13s/it]
889it [2:15:28,  9.20s/it]
890it [2:15:37,  9.17s/it]
891it [2:15:46,  9.14s/it]
892it [2:15:55,  9.15s/it]
893it [2:16:04,  9.16s/it]
894it [2:16:14,  9.18s/it]
895it [2:16:23,  9.29s/it]
896it [2:16:33,  9.37s/it]
897it [2:16:42,  9.37s/it]
898it [2:16:52,  9.45s/it]
899it [2:17:01,  9.44s/it]
900it [2:17:10,  9.40s/it]
901it [2:17:20,  9.46s/it]
902it [2:17:30,  9.54s/it]
903it [2:17:39,  9.50s/it]
904it [2:17:49,  9.52s/it]
905it [2:17:58,  9.54s/it]
906it [2:18:08,  9.50s/it]
907it [2:18:17,  9.45s/it]
908it [2:18:26,  9.37s/it]
909it [2:18:35,  9.29s/it]
910it [2:18:44,  9.23s/it]
911it [2:18:54,  9.23s/it]
912it [2:19:03,  9.25s/it]
913it [2:19:12,  9.28s/it]
914it [2:19:22,  9.27s/it]
915it [2:19:31,  9.24s/it]
916it [2:19:40,  9.17s/it]
917it [2:19:49,  9.18s/it]
918it [2:19:58,  9.27s/it]
919it [2:20:08,  9.30s/it]
920it [2:20:17,  9.27s/it]
921it [2:20:26,  9.19s/it]
922it [2:20:35,  9.22s/it]
923it [2:20:45,  9.28s/it]
924it [2:20:54,  9.31s/it]
925it [2:21:03,  9.32s/it]
926it [2:21:13,  9.31s/it]
927it [2:21:22,  9.21s/it]
928it [2:21:31,  9.15s/it]
929it [2:21:40,  9.10s/it]
930it [2:21:49,  9.10s/it]
931it [2:21:58,  9.16s/it]
932it [2:22:08,  9.24s/it]
933it [2:22:17,  9.30s/it]
934it [2:22:26,  9.33s/it]
935it [2:22:36,  9.34s/it]
936it [2:22:45,  9.33s/it]
937it [2:22:54,  9.33s/it]
938it [2:23:04,  9.31s/it]
939it [2:23:13,  9.26s/it]
940it [2:23:22,  9.20s/it]
941it [2:23:31,  9.13s/it]
942it [2:23:40,  9.10s/it]
943it [2:23:49,  9.05s/it]
944it [2:23:58,  9.06s/it]
945it [2:24:07,  9.05s/it]
946it [2:24:16,  9.06s/it]
947it [2:24:25,  9.09s/it]
948it [2:24:34,  9.08s/it]
949it [2:24:43,  9.05s/it]
950it [2:24:52,  9.03s/it]
951it [2:25:01,  9.05s/it]
952it [2:25:10,  9.02s/it]
953it [2:25:19,  9.08s/it]
954it [2:25:29,  9.18s/it]
955it [2:25:38,  9.25s/it]
956it [2:25:47,  9.26s/it]
957it [2:25:57,  9.25s/it]
958it [2:26:06,  9.29s/it]
959it [2:26:16,  9.35s/it]
960it [2:26:25,  9.35s/it]
961it [2:26:34,  9.37s/it]
962it [2:26:44,  9.40s/it]
963it [2:26:53,  9.41s/it]
964it [2:27:03,  9.44s/it]
965it [2:27:12,  9.43s/it]
966it [2:27:21,  9.36s/it]
967it [2:27:31,  9.31s/it]
968it [2:27:40,  9.35s/it]
969it [2:27:49,  9.39s/it]
970it [2:27:59,  9.40s/it]
971it [2:28:08,  9.38s/it]
972it [2:28:17,  9.32s/it]
973it [2:28:27,  9.31s/it]
974it [2:28:36,  9.34s/it]
975it [2:28:45,  9.35s/it]
976it [2:28:55,  9.39s/it]
977it [2:29:04,  9.39s/it]
978it [2:29:14,  9.37s/it]
979it [2:29:23,  9.33s/it]
980it [2:29:32,  9.29s/it]
981it [2:29:41,  9.23s/it]
982it [2:29:50,  9.20s/it]
983it [2:30:00,  9.19s/it]
984it [2:30:09,  9.22s/it]
985it [2:30:18,  9.27s/it]
986it [2:30:28,  9.29s/it]
987it [2:30:37,  9.29s/it]
988it [2:30:46,  9.24s/it]
989it [2:30:55,  9.26s/it]
990it [2:31:05,  9.30s/it]
991it [2:31:14,  9.27s/it]
992it [2:31:23,  9.22s/it]
993it [2:31:32,  9.20s/it]
994it [2:31:41,  9.13s/it]
995it [2:31:50,  9.12s/it]
996it [2:31:59,  9.12s/it]
997it [2:32:08,  9.10s/it]
998it [2:32:17,  9.11s/it]
999it [2:32:27,  9.10s/it]
1000it [2:32:36,  9.13s/it]
1000it [2:32:36,  9.16s/it]
Error counts:
	cysteine_to_N_cyclization: 0
⏰ Completed process in 5:56:15.312350

0it [00:00, ?it/s]
1it [00:11, 11.27s/it]
2it [00:22, 11.11s/it]
3it [00:33, 11.04s/it]
4it [00:44, 11.02s/it]
5it [00:55, 11.02s/it]
6it [01:06, 11.03s/it]
7it [01:17, 11.04s/it]
8it [01:28, 11.03s/it]
9it [01:39, 11.01s/it]
10it [01:50, 11.03s/it]
11it [02:01, 11.06s/it]
12it [02:12, 11.09s/it]
13it [02:23, 11.14s/it]
14it [02:35, 11.20s/it]
15it [02:46, 11.21s/it]
16it [02:57, 11.21s/it]
17it [03:09, 11.23s/it]
18it [03:20, 11.22s/it]
19it [03:31, 11.24s/it]
20it [03:42, 11.23s/it]
21it [03:53, 11.21s/it]
22it [04:05, 11.22s/it]
23it [04:16, 11.22s/it]
24it [04:27, 11.23s/it]
25it [04:38, 11.22s/it]
26it [04:49, 11.23s/it]
27it [05:01, 11.21s/it]
28it [05:12, 11.21s/it]
29it [05:23, 11.25s/it]
30it [05:35, 11.27s/it]
31it [05:46, 11.28s/it]
32it [05:57, 11.29s/it]
33it [06:08, 11.28s/it]
34it [06:20, 11.28s/it]
35it [06:31, 11.25s/it]
36it [06:42, 11.27s/it]
37it [06:53, 11.23s/it]
38it [07:05, 11.22s/it]
39it [07:16, 11.26s/it]
40it [07:27, 11.25s/it]
41it [07:38, 11.26s/it]
42it [07:50, 11.31s/it]
43it [08:01, 11.33s/it]
44it [08:13, 11.35s/it]
45it [08:24, 11.36s/it]
46it [08:35, 11.37s/it]
47it [08:47, 11.36s/it]
48it [08:58, 11.36s/it]
49it [09:09, 11.36s/it]
50it [09:21, 11.34s/it]
51it [09:32, 11.32s/it]
52it [09:43, 11.29s/it]
53it [09:54, 11.27s/it]
54it [10:06, 11.30s/it]
55it [10:17, 11.29s/it]
56it [10:28, 11.30s/it]
57it [10:40, 11.32s/it]
58it [10:51, 11.37s/it]
59it [11:03, 11.36s/it]
60it [11:14, 11.36s/it]
61it [11:25, 11.35s/it]
62it [11:37, 11.35s/it]
63it [11:48, 11.36s/it]
64it [11:59, 11.37s/it]
65it [12:11, 11.34s/it]
66it [12:22, 11.31s/it]
67it [12:33, 11.31s/it]
68it [12:44, 11.29s/it]
69it [12:56, 11.28s/it]
70it [13:07, 11.24s/it]
71it [13:18, 11.23s/it]
72it [13:29, 11.21s/it]
73it [13:40, 11.19s/it]
74it [13:52, 11.22s/it]
75it [14:03, 11.22s/it]
76it [14:14, 11.23s/it]
77it [14:25, 11.23s/it]
78it [14:36, 11.18s/it]
79it [14:47, 11.13s/it]
80it [14:59, 11.13s/it]
81it [15:10, 11.14s/it]
82it [15:21, 11.15s/it]
83it [15:32, 11.15s/it]
84it [15:43, 11.16s/it]
85it [15:54, 11.18s/it]
86it [16:06, 11.17s/it]
87it [16:17, 11.21s/it]
88it [16:28, 11.24s/it]
89it [16:39, 11.22s/it]
90it [16:50, 11.19s/it]
91it [17:02, 11.18s/it]
92it [17:13, 11.14s/it]
93it [17:24, 11.12s/it]
94it [17:35, 11.11s/it]
95it [17:46, 11.12s/it]
96it [17:57, 11.11s/it]
97it [18:08, 11.08s/it]
98it [18:19, 11.07s/it]
99it [18:30, 11.07s/it]
100it [18:41, 11.10s/it]
101it [18:53, 11.12s/it]
102it [19:04, 11.14s/it]
103it [19:15, 11.17s/it]
104it [19:26, 11.15s/it]
105it [19:37, 11.13s/it]
106it [19:48, 11.14s/it]
107it [20:00, 11.19s/it]
108it [20:11, 11.21s/it]
109it [20:22, 11.22s/it]
110it [20:33, 11.21s/it]
111it [20:45, 11.25s/it]
112it [20:56, 11.26s/it]
113it [21:07, 11.25s/it]
114it [21:19, 11.29s/it]
115it [21:30, 11.29s/it]
116it [21:41, 11.30s/it]
117it [21:52, 11.28s/it]
118it [22:04, 11.28s/it]
119it [22:15, 11.26s/it]
120it [22:26, 11.25s/it]
121it [22:37, 11.26s/it]
122it [22:49, 11.27s/it]
123it [23:00, 11.27s/it]
124it [23:11, 11.33s/it]
125it [23:23, 11.32s/it]
126it [23:34, 11.33s/it]
127it [23:45, 11.29s/it]
128it [23:56, 11.26s/it]
129it [24:08, 11.19s/it]
130it [24:19, 11.19s/it]
131it [24:30, 11.16s/it]
132it [24:41, 11.17s/it]
133it [24:52, 11.18s/it]
134it [25:03, 11.15s/it]
135it [25:14, 11.16s/it]
136it [25:26, 11.20s/it]
137it [25:37, 11.21s/it]
138it [25:48, 11.17s/it]
139it [25:59, 11.08s/it]
140it [26:10, 11.05s/it]
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614it [1:54:41, 10.69s/it]
615it [1:54:51, 10.69s/it]
616it [1:55:02, 10.68s/it]
617it [1:55:13, 10.70s/it]
618it [1:55:23, 10.69s/it]
619it [1:55:34, 10.69s/it]
620it [1:55:45, 10.70s/it]
621it [1:55:55, 10.71s/it]
622it [1:56:06, 10.70s/it]
623it [1:56:17, 10.71s/it]
624it [1:56:28, 10.73s/it]
625it [1:56:38, 10.72s/it]
626it [1:56:49, 10.70s/it]
627it [1:57:00, 10.70s/it]
628it [1:57:10, 10.70s/it]
629it [1:57:21, 10.70s/it]
630it [1:57:32, 10.72s/it]
631it [1:57:43, 10.70s/it]
632it [1:57:53, 10.70s/it]
633it [1:58:04, 10.70s/it]
634it [1:58:15, 10.70s/it]
635it [1:58:25, 10.72s/it]
636it [1:58:36, 10.75s/it]
637it [1:58:47, 10.78s/it]
638it [1:58:58, 10.79s/it]
639it [1:59:09, 10.79s/it]
640it [1:59:19, 10.77s/it]
641it [1:59:30, 10.77s/it]
642it [1:59:41, 10.74s/it]
643it [1:59:52, 10.75s/it]
644it [2:00:02, 10.74s/it]
645it [2:00:13, 10.74s/it]
646it [2:00:24, 10.73s/it]
647it [2:00:35, 10.73s/it]
648it [2:00:45, 10.73s/it]
649it [2:00:56, 10.74s/it]
650it [2:01:07, 10.74s/it]
651it [2:01:18, 10.75s/it]
652it [2:01:28, 10.75s/it]
653it [2:01:39, 10.78s/it]
654it [2:01:50, 10.82s/it]
655it [2:02:01, 10.87s/it]
656it [2:02:12, 10.85s/it]
657it [2:02:23, 10.84s/it]
658it [2:02:33, 10.83s/it]
659it [2:02:44, 10.82s/it]
660it [2:02:55, 10.81s/it]
661it [2:03:06, 10.82s/it]
662it [2:03:17, 10.81s/it]
663it [2:03:27, 10.80s/it]
664it [2:03:38, 10.79s/it]
665it [2:03:49, 10.79s/it]
666it [2:04:00, 10.76s/it]
667it [2:04:10, 10.76s/it]
668it [2:04:21, 10.76s/it]
669it [2:04:32, 10.74s/it]
670it [2:04:43, 10.75s/it]
671it [2:04:53, 10.72s/it]
672it [2:05:04, 10.70s/it]
673it [2:05:15, 10.71s/it]
674it [2:05:25, 10.72s/it]
675it [2:05:36, 10.70s/it]
676it [2:05:47, 10.70s/it]
677it [2:05:57, 10.69s/it]
678it [2:06:08, 10.70s/it]
679it [2:06:19, 10.69s/it]
680it [2:06:30, 10.70s/it]
681it [2:06:40, 10.72s/it]
682it [2:06:51, 10.76s/it]
683it [2:07:02, 10.80s/it]
684it [2:07:13, 10.76s/it]
685it [2:07:23, 10.74s/it]
686it [2:07:34, 10.77s/it]
687it [2:07:45, 10.73s/it]
688it [2:07:56, 10.79s/it]
689it [2:08:07, 10.77s/it]
690it [2:08:17, 10.75s/it]
691it [2:08:28, 10.73s/it]
692it [2:08:39, 10.72s/it]
693it [2:08:49, 10.72s/it]
694it [2:09:00, 10.75s/it]
695it [2:09:11, 10.75s/it]
696it [2:09:22, 10.74s/it]
697it [2:09:32, 10.76s/it]
698it [2:09:44, 10.88s/it]
699it [2:09:54, 10.83s/it]
700it [2:10:05, 10.78s/it]
701it [2:10:16, 10.79s/it]
702it [2:10:27, 10.79s/it]
703it [2:10:37, 10.74s/it]
704it [2:10:48, 10.73s/it]
705it [2:10:59, 10.71s/it]
706it [2:11:09, 10.73s/it]
707it [2:11:20, 10.73s/it]
708it [2:11:31, 10.73s/it]
709it [2:11:42, 10.74s/it]
710it [2:11:52, 10.74s/it]
711it [2:12:03, 10.74s/it]
712it [2:12:14, 10.75s/it]
713it [2:12:25, 10.75s/it]
714it [2:12:35, 10.74s/it]
715it [2:12:46, 10.73s/it]
716it [2:12:57, 10.74s/it]
717it [2:13:08, 10.75s/it]
718it [2:13:18, 10.77s/it]
719it [2:13:29, 10.75s/it]
720it [2:13:40, 10.74s/it]
721it [2:13:51, 10.74s/it]
722it [2:14:01, 10.73s/it]
723it [2:14:12, 10.71s/it]
724it [2:14:23, 10.73s/it]
725it [2:14:33, 10.75s/it]
726it [2:14:44, 10.77s/it]
727it [2:14:55, 10.79s/it]
728it [2:15:06, 10.79s/it]
729it [2:15:17, 10.76s/it]
730it [2:15:27, 10.80s/it]
731it [2:15:38, 10.78s/it]
732it [2:15:49, 10.75s/it]
733it [2:16:00, 10.72s/it]
734it [2:16:10, 10.72s/it]
735it [2:16:21, 10.72s/it]
736it [2:16:32, 10.75s/it]
737it [2:16:43, 10.74s/it]
738it [2:16:53, 10.75s/it]
739it [2:17:04, 10.73s/it]
740it [2:17:15, 10.73s/it]
741it [2:17:25, 10.71s/it]
742it [2:17:36, 10.72s/it]
743it [2:17:47, 10.75s/it]
744it [2:17:58, 10.77s/it]
745it [2:18:09, 10.77s/it]
746it [2:18:19, 10.74s/it]
747it [2:18:30, 10.73s/it]
748it [2:18:41, 10.75s/it]
749it [2:18:51, 10.76s/it]
750it [2:19:02, 10.72s/it]
751it [2:19:13, 10.68s/it]
752it [2:19:23, 10.68s/it]
753it [2:19:34, 10.70s/it]
754it [2:19:45, 10.70s/it]
755it [2:19:56, 10.71s/it]
756it [2:20:06, 10.68s/it]
757it [2:20:17, 10.72s/it]
758it [2:20:28, 10.70s/it]
759it [2:20:38, 10.69s/it]
760it [2:20:49, 10.69s/it]
761it [2:21:00, 10.70s/it]
762it [2:21:10, 10.72s/it]
763it [2:21:21, 10.74s/it]
764it [2:21:32, 10.74s/it]
765it [2:21:43, 10.69s/it]
766it [2:21:53, 10.67s/it]
767it [2:22:04, 10.67s/it]
768it [2:22:14, 10.66s/it]
769it [2:22:25, 10.70s/it]
770it [2:22:36, 10.73s/it]
771it [2:22:47, 10.72s/it]
772it [2:22:57, 10.69s/it]
773it [2:23:08, 10.67s/it]
774it [2:23:19, 10.65s/it]
775it [2:23:29, 10.66s/it]
776it [2:23:40, 10.64s/it]
777it [2:23:51, 10.65s/it]
778it [2:24:01, 10.65s/it]
779it [2:24:12, 10.67s/it]
780it [2:24:23, 10.66s/it]
781it [2:24:33, 10.63s/it]
782it [2:24:44, 10.62s/it]
783it [2:24:54, 10.59s/it]
784it [2:25:05, 10.57s/it]
785it [2:25:15, 10.59s/it]
786it [2:25:26, 10.58s/it]
787it [2:25:37, 10.59s/it]
788it [2:25:47, 10.58s/it]
789it [2:25:58, 10.54s/it]
790it [2:26:08, 10.54s/it]
791it [2:26:19, 10.51s/it]
792it [2:26:29, 10.51s/it]
793it [2:26:40, 10.51s/it]
794it [2:26:50, 10.50s/it]
795it [2:27:01, 10.50s/it]
796it [2:27:11, 10.49s/it]
797it [2:27:22, 10.52s/it]
798it [2:27:32, 10.56s/it]
799it [2:27:43, 10.56s/it]
800it [2:27:53, 10.56s/it]
801it [2:28:04, 10.56s/it]
802it [2:28:14, 10.56s/it]
803it [2:28:25, 10.60s/it]
804it [2:28:36, 10.61s/it]
805it [2:28:47, 10.64s/it]
806it [2:28:57, 10.62s/it]
807it [2:29:08, 10.62s/it]
808it [2:29:18, 10.67s/it]
809it [2:29:29, 10.66s/it]
810it [2:29:40, 10.74s/it]
811it [2:29:51, 10.71s/it]
812it [2:30:01, 10.68s/it]
813it [2:30:12, 10.67s/it]
814it [2:30:23, 10.67s/it]
815it [2:30:33, 10.72s/it]
816it [2:30:44, 10.80s/it]
817it [2:30:55, 10.82s/it]
818it [2:31:06, 10.82s/it]
819it [2:31:17, 10.82s/it]
820it [2:31:28, 10.76s/it]
821it [2:31:38, 10.70s/it]
822it [2:31:49, 10.67s/it]
823it [2:31:59, 10.64s/it]
824it [2:32:10, 10.62s/it]
825it [2:32:20, 10.61s/it]
826it [2:32:31, 10.60s/it]
827it [2:32:42, 10.58s/it]
828it [2:32:52, 10.57s/it]
829it [2:33:03, 10.56s/it]
830it [2:33:13, 10.55s/it]
831it [2:33:24, 10.55s/it]
832it [2:33:34, 10.54s/it]
833it [2:33:45, 10.53s/it]
834it [2:33:55, 10.52s/it]
835it [2:34:06, 10.52s/it]
836it [2:34:17, 10.59s/it]
837it [2:34:27, 10.60s/it]
838it [2:34:38, 10.56s/it]
839it [2:34:48, 10.54s/it]
840it [2:34:59, 10.50s/it]
841it [2:35:09, 10.46s/it]
842it [2:35:19, 10.42s/it]
843it [2:35:30, 10.42s/it]
844it [2:35:40, 10.38s/it]
845it [2:35:50, 10.35s/it]
846it [2:36:00, 10.33s/it]
847it [2:36:11, 10.31s/it]
848it [2:36:21, 10.31s/it]
849it [2:36:31, 10.31s/it]
850it [2:36:42, 10.31s/it]
851it [2:36:52, 10.31s/it]
852it [2:37:02, 10.29s/it]
853it [2:37:13, 10.30s/it]
854it [2:37:23, 10.31s/it]
855it [2:37:33, 10.30s/it]
856it [2:37:43, 10.28s/it]
857it [2:37:54, 10.29s/it]
858it [2:38:04, 10.29s/it]
859it [2:38:14, 10.28s/it]
860it [2:38:25, 10.28s/it]
861it [2:38:35, 10.28s/it]
862it [2:38:45, 10.29s/it]
863it [2:38:55, 10.28s/it]
864it [2:39:06, 10.26s/it]
865it [2:39:16, 10.27s/it]
866it [2:39:26, 10.26s/it]
867it [2:39:36, 10.27s/it]
868it [2:39:47, 10.28s/it]
869it [2:39:57, 10.27s/it]
870it [2:40:07, 10.26s/it]
871it [2:40:17, 10.26s/it]
872it [2:40:28, 10.28s/it]
873it [2:40:38, 10.29s/it]
874it [2:40:48, 10.28s/it]
875it [2:40:59, 10.29s/it]
876it [2:41:09, 10.32s/it]
877it [2:41:19, 10.35s/it]
878it [2:41:30, 10.35s/it]
879it [2:41:40, 10.36s/it]
880it [2:41:51, 10.37s/it]
881it [2:42:01, 10.40s/it]
882it [2:42:11, 10.40s/it]
883it [2:42:22, 10.38s/it]
884it [2:42:32, 10.37s/it]
885it [2:42:43, 10.36s/it]
886it [2:42:53, 10.36s/it]
887it [2:43:03, 10.34s/it]
888it [2:43:14, 10.36s/it]
889it [2:43:24, 10.36s/it]
890it [2:43:34, 10.36s/it]
891it [2:43:45, 10.34s/it]
892it [2:43:55, 10.36s/it]
893it [2:44:05, 10.37s/it]
894it [2:44:16, 10.38s/it]
895it [2:44:26, 10.39s/it]
896it [2:44:37, 10.37s/it]
897it [2:44:47, 10.35s/it]
898it [2:44:57, 10.32s/it]
899it [2:45:07, 10.33s/it]
900it [2:45:18, 10.33s/it]
901it [2:45:28, 10.32s/it]
902it [2:45:38, 10.32s/it]
903it [2:45:49, 10.31s/it]
904it [2:45:59, 10.31s/it]
905it [2:46:09, 10.32s/it]
906it [2:46:20, 10.32s/it]
907it [2:46:30, 10.34s/it]
908it [2:46:40, 10.35s/it]
909it [2:46:51, 10.38s/it]
910it [2:47:01, 10.40s/it]
911it [2:47:12, 10.42s/it]
912it [2:47:22, 10.41s/it]
913it [2:47:33, 10.40s/it]
914it [2:47:43, 10.37s/it]
915it [2:47:53, 10.40s/it]
916it [2:48:04, 10.41s/it]
917it [2:48:14, 10.43s/it]
918it [2:48:25, 10.44s/it]
919it [2:48:35, 10.42s/it]
920it [2:48:45, 10.41s/it]
921it [2:48:56, 10.40s/it]
922it [2:49:06, 10.40s/it]
923it [2:49:17, 10.40s/it]
924it [2:49:27, 10.39s/it]
925it [2:49:37, 10.38s/it]
926it [2:49:48, 10.37s/it]
927it [2:49:58, 10.35s/it]
928it [2:50:08, 10.33s/it]
929it [2:50:19, 10.32s/it]
930it [2:50:29, 10.31s/it]
931it [2:50:39, 10.29s/it]
932it [2:50:49, 10.29s/it]
933it [2:51:00, 10.31s/it]
934it [2:51:10, 10.31s/it]
935it [2:51:20, 10.31s/it]
936it [2:51:31, 10.32s/it]
937it [2:51:41, 10.32s/it]
938it [2:51:51, 10.33s/it]
939it [2:52:02, 10.32s/it]
940it [2:52:12, 10.32s/it]
941it [2:52:22, 10.30s/it]
942it [2:52:33, 10.29s/it]
943it [2:52:43, 10.30s/it]
944it [2:52:53, 10.32s/it]
945it [2:53:04, 10.32s/it]
946it [2:53:14, 10.32s/it]
947it [2:53:24, 10.33s/it]
948it [2:53:34, 10.32s/it]
949it [2:53:45, 10.31s/it]
950it [2:53:55, 10.32s/it]
951it [2:54:05, 10.32s/it]
952it [2:54:16, 10.30s/it]
953it [2:54:26, 10.31s/it]
954it [2:54:36, 10.31s/it]
955it [2:54:47, 10.30s/it]
956it [2:54:57, 10.29s/it]
957it [2:55:07, 10.30s/it]
958it [2:55:17, 10.30s/it]
959it [2:55:28, 10.31s/it]
960it [2:55:38, 10.32s/it]
961it [2:55:49, 10.34s/it]
962it [2:55:59, 10.33s/it]
963it [2:56:09, 10.31s/it]
964it [2:56:19, 10.31s/it]
965it [2:56:30, 10.32s/it]
966it [2:56:40, 10.32s/it]
967it [2:56:50, 10.31s/it]
968it [2:57:01, 10.32s/it]
969it [2:57:11, 10.32s/it]
970it [2:57:21, 10.30s/it]
971it [2:57:32, 10.31s/it]
972it [2:57:42, 10.31s/it]
973it [2:57:52, 10.31s/it]
974it [2:58:03, 10.30s/it]
975it [2:58:13, 10.30s/it]
976it [2:58:23, 10.30s/it]
977it [2:58:33, 10.29s/it]
978it [2:58:44, 10.30s/it]
979it [2:58:54, 10.32s/it]
980it [2:59:04, 10.30s/it]
981it [2:59:15, 10.30s/it]
982it [2:59:25, 10.28s/it]
983it [2:59:35, 10.30s/it]
984it [2:59:45, 10.28s/it]
985it [2:59:56, 10.30s/it]
986it [3:00:06, 10.29s/it]
987it [3:00:16, 10.31s/it]
988it [3:00:27, 10.29s/it]
989it [3:00:37, 10.27s/it]
990it [3:00:47, 10.27s/it]
991it [3:00:57, 10.28s/it]
992it [3:01:08, 10.28s/it]
993it [3:01:18, 10.28s/it]
994it [3:01:28, 10.31s/it]
995it [3:01:39, 10.32s/it]
996it [3:01:49, 10.30s/it]
997it [3:01:59, 10.30s/it]
998it [3:02:10, 10.29s/it]
999it [3:02:20, 10.30s/it]
1000it [3:02:30, 10.28s/it]
1000it [3:02:30, 10.95s/it]
Error counts:
	cyclic_id: 0
	cyclic_inchikey: 0
	cyclic_scaffold: 0
	cyclic_mwt: 0
	cyclic_clogp: 0
	cyclic_tpsa: 0
⏰ Completed process in 8:58:47.784499

0it [00:00, ?it/s]
1it [00:00,  9.33it/s]
2it [00:00,  9.34it/s]
3it [00:00,  9.43it/s]
4it [00:00,  9.49it/s]
5it [00:00,  9.48it/s]
6it [00:00,  9.50it/s]
7it [00:00,  9.54it/s]
8it [00:00,  9.56it/s]
9it [00:00,  9.59it/s]
10it [00:01,  9.61it/s]
11it [00:01,  9.60it/s]
12it [00:01,  9.60it/s]
13it [00:01,  9.63it/s]
14it [00:01,  9.55it/s]
15it [00:01,  9.53it/s]
16it [00:01,  9.52it/s]
17it [00:01,  9.54it/s]
18it [00:01,  9.56it/s]
19it [00:01,  9.52it/s]
20it [00:02,  9.49it/s]
21it [00:02,  9.50it/s]
22it [00:02,  9.47it/s]
23it [00:02,  9.49it/s]
24it [00:02,  9.51it/s]
25it [00:02,  9.53it/s]
26it [00:02,  9.47it/s]
27it [00:02,  9.47it/s]
28it [00:02,  9.46it/s]
29it [00:03,  9.49it/s]
30it [00:03,  9.50it/s]
31it [00:03,  9.49it/s]
32it [00:03,  9.47it/s]
33it [00:03,  9.50it/s]
34it [00:03,  9.51it/s]
35it [00:03,  9.53it/s]
36it [00:03,  9.53it/s]
37it [00:03,  9.49it/s]
38it [00:03,  9.51it/s]
39it [00:04,  9.50it/s]
40it [00:04,  9.49it/s]
41it [00:04,  9.50it/s]
42it [00:04,  9.48it/s]
43it [00:04,  9.49it/s]
44it [00:04,  9.46it/s]
45it [00:04,  9.46it/s]
46it [00:04,  9.48it/s]
47it [00:04,  9.51it/s]
48it [00:05,  9.52it/s]
49it [00:05,  9.49it/s]
50it [00:05,  9.49it/s]
51it [00:05,  9.50it/s]
52it [00:05,  9.46it/s]
53it [00:05,  9.46it/s]
54it [00:05,  9.46it/s]
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Split counts:
	train: 674000
	test: 164000
	validation: 162000
⏰ Completed process in 9:00:34.487627
++ date
+ echo 'Sat  2 Nov 00:58:56 GMT 2024 :: 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.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-27000000-28000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/train
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/train
++ date
+ echo 'Sat  2 Nov 00:58:56 GMT 2024 :: Saving train...'
Sat  2 Nov 00:58:56 GMT 2024 :: Saving train...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.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 00:59:54 GMT 2024 :: 20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/test
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/test
++ date
+ echo 'Sat  2 Nov 00:59:54 GMT 2024 :: Saving test...'
Sat  2 Nov 00:59:54 GMT 2024 :: Saving test...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.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 01:00:19 GMT 2024 :: 20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/validation
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/validation
++ date
+ echo 'Sat  2 Nov 01:00:19 GMT 2024 :: Saving validation...'
Sat  2 Nov 01:00:19 GMT 2024 :: Saving validation...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.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 01:00:44 GMT 2024 :: 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz'
+ '[' -e 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz.success ']'
+ rm 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-27000000-28000000.csv.gz.success
+ set +x
Sat  2 Nov 01:00:44 GMT 2024 > Peptide generation complete