Fri  1 Nov 15:55:28 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 15:55:28 GMT 2024 > Running /camp/apps/eb/software/Anaconda3/2023.03/bin/python : Python 3.10.10
Fri  1 Nov 15:55:28 GMT 2024 > Using Conda from .
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Fri  1 Nov 15:55:28 GMT 2024 > Seed = 1; length = 10; max. number = 100000000; slice = 11000000 to 12000000; output dir. = 20241101_peptides_6-12x100M
Fri  1 Nov 15:55:28 GMT 2024 > There are 10240000000000 peptides of length 10; generating 100000000 (0.000976563 %)
Fri  1 Nov 15:55:28 GMT 2024 > Saving a slice to 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz...
+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 11000000 12000000
+ 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
+ schemist split --type random --train 0.7 --test 0.15 --column cysteine_to_N_cyclization --seed 1
+ gzip --best
+ tr '	' ,
+ schemist convert --column SMILES --to id inchikey scaffold mwt clogp tpsa --prefix linear_ --options prefix=SCB-
🚀 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 0x7f533edbb4c0>
🚀 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 0x7f2431043240>
🚀 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 0x7f0e009b39c0>
🚀 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: ['11000000', '12000000']
	seed: 1
	prefix: GY
	suffix: CGSGSGS
	type: aa
	d_aa_only: False
	include_d_aa: False
	func: <function _enum at 0x7f177919b880>
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: SMILES
	prefix: linear_
	to: ['id', 'inchikey', 'scaffold', 'mwt', 'clogp', 'tpsa']
	options: ['prefix=SCB-']
	func: <function _convert at 0x7fd59f3a3240>

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866it [15:25,  1.00it/s]
867it [15:26,  1.01it/s]
868it [15:27,  1.01it/s]
869it [15:28,  1.02it/s]
870it [15:29,  1.01it/s]
871it [15:30,  1.01it/s]
872it [15:31,  1.01it/s]
873it [15:32,  1.02it/s]
874it [15:33,  1.01it/s]
875it [15:34,  1.00it/s]
876it [15:35,  1.01it/s]
877it [15:36,  1.01it/s]
878it [15:37,  1.00it/s]
879it [15:38,  1.00it/s]
880it [15:39,  1.01it/s]
881it [15:40,  1.00it/s]
882it [15:41,  1.00it/s]
883it [15:42,  1.00s/it]
884it [15:43,  1.02s/it]
885it [15:44,  1.02s/it]
886it [15:45,  1.02s/it]
887it [15:46,  1.02s/it]
888it [15:47,  1.02s/it]
889it [15:48,  1.02s/it]
890it [15:49,  1.02s/it]
891it [15:50,  1.03s/it]
892it [15:51,  1.03s/it]
893it [15:52,  1.03s/it]
894it [15:53,  1.02s/it]
895it [15:54,  1.02s/it]
896it [15:55,  1.02s/it]
897it [15:56,  1.03s/it]
898it [15:57,  1.03s/it]
899it [15:58,  1.02s/it]
900it [15:59,  1.02s/it]
901it [16:00,  1.02s/it]
902it [16:01,  1.01s/it]
903it [16:02,  1.01s/it]
904it [16:03,  1.02s/it]
905it [16:04,  1.01s/it]
906it [16:05,  1.01s/it]
907it [16:06,  1.02s/it]
908it [16:07,  1.03s/it]
909it [16:08,  1.05s/it]
910it [16:09,  1.05s/it]
911it [16:11,  1.05s/it]
912it [16:12,  1.04s/it]
913it [16:13,  1.03s/it]
914it [16:14,  1.03s/it]
915it [16:15,  1.03s/it]
916it [16:16,  1.03s/it]
917it [16:17,  1.03s/it]
918it [16:18,  1.02s/it]
919it [16:19,  1.03s/it]
920it [16:20,  1.03s/it]
921it [16:21,  1.03s/it]
922it [16:22,  1.03s/it]
923it [16:23,  1.03s/it]
924it [16:24,  1.04s/it]
925it [16:25,  1.04s/it]
926it [16:26,  1.03s/it]
927it [16:27,  1.03s/it]
928it [16:28,  1.03s/it]
929it [16:29,  1.04s/it]
930it [16:30,  1.03s/it]
931it [16:31,  1.02s/it]
932it [16:32,  1.02s/it]
933it [16:33,  1.03s/it]
934it [16:34,  1.03s/it]
935it [16:35,  1.03s/it]
936it [16:36,  1.03s/it]
937it [16:37,  1.04s/it]
938it [16:38,  1.03s/it]
939it [16:39,  1.04s/it]
940it [16:40,  1.03s/it]
941it [16:41,  1.03s/it]
942it [16:42,  1.04s/it]
943it [16:44,  1.04s/it]
944it [16:45,  1.05s/it]
945it [16:46,  1.05s/it]
946it [16:47,  1.04s/it]
947it [16:48,  1.02s/it]
948it [16:49,  1.02s/it]
949it [16:50,  1.01s/it]
950it [16:51,  1.01s/it]
951it [16:52,  1.01s/it]
952it [16:53,  1.00s/it]
953it [16:54,  1.01s/it]
954it [16:55,  1.00s/it]
955it [16:56,  1.00s/it]
956it [16:57,  1.00it/s]
957it [16:58,  1.01it/s]
958it [16:59,  1.01it/s]
959it [17:00,  1.00it/s]
960it [17:01,  1.00it/s]
961it [17:02,  1.01it/s]
962it [17:03,  1.01it/s]
963it [17:04,  1.01it/s]
964it [17:05,  1.01it/s]
965it [17:06,  1.02it/s]
966it [17:07,  1.01it/s]
967it [17:08,  1.01it/s]
968it [17:09,  1.00it/s]
969it [17:10,  1.00s/it]
970it [17:11,  1.01s/it]
971it [17:12,  1.02s/it]
972it [17:13,  1.02s/it]
973it [17:14,  1.01s/it]
974it [17:15,  1.01s/it]
975it [17:16,  1.00s/it]
976it [17:17,  1.00s/it]
977it [17:18,  1.01s/it]
978it [17:19,  1.02s/it]
979it [17:20,  1.02s/it]
980it [17:21,  1.02s/it]
981it [17:22,  1.03s/it]
982it [17:23,  1.03s/it]
983it [17:24,  1.02s/it]
984it [17:25,  1.01s/it]
985it [17:26,  1.01s/it]
986it [17:27,  1.01s/it]
987it [17:28,  1.01s/it]
988it [17:29,  1.02s/it]
989it [17:30,  1.02s/it]
990it [17:31,  1.02s/it]
991it [17:32,  1.03s/it]
992it [17:33,  1.03s/it]
993it [17:34,  1.02s/it]
994it [17:35,  1.01s/it]
995it [17:36,  1.02s/it]
996it [17:37,  1.02s/it]
997it [17:38,  1.02s/it]
998it [17:39,  1.01s/it]
999it [17:40,  1.02s/it]
1000it [17:41,  1.02s/it]
1000it [17:41,  1.06s/it]
Enumerated peptides:
	Number of peptides: 1000000
Conversion errors:
	SMILES: 0
⏰ Completed process in 0:17:41.599580

0it [00:00, ?it/s]
1it [00:11, 11.12s/it]
2it [00:22, 11.03s/it]
3it [00:33, 11.04s/it]
4it [00:44, 11.07s/it]
5it [00:55, 11.13s/it]
6it [01:06, 11.11s/it]
7it [01:17, 11.09s/it]
8it [01:28, 10.95s/it]
9it [01:38, 10.87s/it]
10it [01:49, 10.88s/it]
11it [02:00, 10.87s/it]
12it [02:11, 10.86s/it]
13it [02:22, 10.86s/it]
14it [02:33, 10.91s/it]
15it [02:44, 10.93s/it]
16it [02:55, 10.91s/it]
17it [03:06, 10.96s/it]
18it [03:17, 10.99s/it]
19it [03:28, 11.03s/it]
20it [03:39, 10.98s/it]
21it [03:50, 10.93s/it]
22it [04:01, 10.98s/it]
23it [04:12, 10.99s/it]
24it [04:23, 11.00s/it]
25it [04:34, 11.03s/it]
26it [04:45, 11.05s/it]
27it [04:56, 11.07s/it]
28it [05:07, 11.10s/it]
29it [05:19, 11.16s/it]
30it [05:30, 11.16s/it]
31it [05:41, 11.11s/it]
32it [05:52, 11.09s/it]
33it [06:03, 11.08s/it]
34it [06:14, 11.10s/it]
35it [06:25, 11.12s/it]
36it [06:36, 11.09s/it]
37it [06:47, 11.09s/it]
38it [06:58, 11.07s/it]
39it [07:09, 11.09s/it]
40it [07:21, 11.13s/it]
41it [07:32, 11.15s/it]
42it [07:43, 11.13s/it]
43it [07:54, 11.09s/it]
44it [08:05, 11.04s/it]
45it [08:16, 11.02s/it]
46it [08:27, 11.02s/it]
47it [08:38, 11.02s/it]
48it [08:49, 10.97s/it]
49it [09:00, 10.99s/it]
50it [09:11, 10.99s/it]
51it [09:22, 10.97s/it]
52it [09:33, 10.98s/it]
53it [09:44, 11.00s/it]
54it [09:55, 10.97s/it]
55it [10:06, 10.97s/it]
56it [10:16, 10.94s/it]
57it [10:28, 10.96s/it]
58it [10:38, 10.96s/it]
59it [10:49, 10.94s/it]
60it [11:00, 10.93s/it]
61it [11:11, 10.90s/it]
62it [11:22, 10.89s/it]
63it [11:33, 10.90s/it]
64it [11:44, 10.92s/it]
65it [11:55, 10.90s/it]
66it [12:06, 10.90s/it]
67it [12:17, 10.92s/it]
68it [12:27, 10.89s/it]
69it [12:38, 10.94s/it]
70it [12:49, 10.95s/it]
71it [13:00, 10.95s/it]
72it [13:11, 10.95s/it]
73it [13:22, 10.89s/it]
74it [13:33, 10.88s/it]
75it [13:44, 10.85s/it]
76it [13:55, 10.87s/it]
77it [14:05, 10.82s/it]
78it [14:16, 10.78s/it]
79it [14:27, 10.76s/it]
80it [14:37, 10.76s/it]
81it [14:48, 10.76s/it]
82it [14:59, 10.73s/it]
83it [15:10, 10.74s/it]
84it [15:20, 10.73s/it]
85it [15:31, 10.73s/it]
86it [15:42, 10.74s/it]
87it [15:53, 10.75s/it]
88it [16:03, 10.77s/it]
89it [16:14, 10.78s/it]
90it [16:25, 10.82s/it]
91it [16:36, 10.83s/it]
92it [16:47, 10.85s/it]
93it [16:58, 10.86s/it]
94it [17:09, 10.85s/it]
95it [17:19, 10.83s/it]
96it [17:30, 10.83s/it]
97it [17:41, 10.81s/it]
98it [17:52, 10.87s/it]
99it [18:03, 10.91s/it]
100it [18:14, 10.85s/it]
101it [18:24, 10.82s/it]
102it [18:35, 10.79s/it]
103it [18:46, 10.77s/it]
104it [18:57, 10.78s/it]
105it [19:08, 10.80s/it]
106it [19:18, 10.74s/it]
107it [19:29, 10.73s/it]
108it [19:40, 10.74s/it]
109it [19:50, 10.77s/it]
110it [20:01, 10.83s/it]
111it [20:12, 10.84s/it]
112it [20:23, 10.81s/it]
113it [20:34, 10.78s/it]
114it [20:44, 10.75s/it]
115it [20:55, 10.78s/it]
116it [21:06, 10.74s/it]
117it [21:17, 10.76s/it]
118it [21:28, 10.76s/it]
119it [21:38, 10.74s/it]
120it [21:49, 10.72s/it]
121it [22:00, 10.73s/it]
122it [22:10, 10.75s/it]
123it [22:21, 10.74s/it]
124it [22:32, 10.75s/it]
125it [22:43, 10.74s/it]
126it [22:53, 10.72s/it]
127it [23:04, 10.79s/it]
128it [23:15, 10.77s/it]
129it [23:26, 10.74s/it]
130it [23:37, 10.85s/it]
131it [23:48, 10.95s/it]
132it [23:59, 10.95s/it]
133it [24:10, 11.03s/it]
134it [24:21, 11.07s/it]
135it [24:32, 11.10s/it]
136it [24:44, 11.13s/it]
137it [24:55, 11.16s/it]
138it [25:06, 11.16s/it]
139it [25:17, 11.15s/it]
140it [25:28, 11.19s/it]
141it [25:40, 11.16s/it]
142it [25:50, 11.11s/it]
143it [26:01, 11.06s/it]
144it [26:12, 11.06s/it]
145it [26:24, 11.06s/it]
146it [26:35, 11.07s/it]
147it [26:46, 11.13s/it]
148it [26:57, 11.08s/it]
149it [27:08, 11.06s/it]
150it [27:19, 11.03s/it]
151it [27:30, 11.00s/it]
152it [27:41, 11.01s/it]
153it [27:52, 11.01s/it]
154it [28:03, 11.02s/it]
155it [28:14, 11.02s/it]
156it [28:25, 10.97s/it]
157it [28:36, 10.96s/it]
158it [28:47, 10.98s/it]
159it [28:58, 11.04s/it]
160it [29:09, 11.07s/it]
161it [29:20, 11.05s/it]
162it [29:31, 11.02s/it]
163it [29:42, 10.95s/it]
164it [29:53, 10.91s/it]
165it [30:04, 10.95s/it]
166it [30:15, 10.98s/it]
167it [30:26, 10.97s/it]
168it [30:37, 10.95s/it]
169it [30:47, 10.94s/it]
170it [30:58, 10.91s/it]
171it [31:09, 10.90s/it]
172it [31:20, 10.97s/it]
173it [31:31, 11.01s/it]
174it [31:42, 11.01s/it]
175it [31:53, 10.95s/it]
176it [32:04, 10.95s/it]
177it [32:15, 10.95s/it]
178it [32:26, 10.94s/it]
179it [32:37, 10.96s/it]
180it [32:48, 10.99s/it]
181it [32:59, 10.94s/it]
182it [33:10, 10.89s/it]
183it [33:20, 10.84s/it]
184it [33:31, 10.83s/it]
185it [33:42, 10.83s/it]
186it [33:53, 10.85s/it]
187it [34:04, 10.91s/it]
188it [34:15, 10.96s/it]
189it [34:26, 10.94s/it]
190it [34:37, 10.94s/it]
191it [34:48, 10.93s/it]
192it [34:59, 10.90s/it]
193it [35:10, 10.91s/it]
194it [35:21, 10.93s/it]
195it [35:32, 10.93s/it]
196it [35:42, 10.87s/it]
197it [35:53, 10.90s/it]
198it [36:04, 10.91s/it]
199it [36:15, 10.89s/it]
200it [36:26, 10.93s/it]
201it [36:37, 10.97s/it]
202it [36:48, 10.98s/it]
203it [36:59, 10.92s/it]
204it [37:10, 10.93s/it]
205it [37:21, 10.91s/it]
206it [37:32, 10.89s/it]
207it [37:42, 10.91s/it]
208it [37:53, 10.92s/it]
209it [38:04, 10.95s/it]
210it [38:15, 10.91s/it]
211it [38:26, 10.89s/it]
212it [38:37, 10.87s/it]
213it [38:48, 10.86s/it]
214it [38:59, 10.92s/it]
215it [39:10, 10.94s/it]
216it [39:21, 10.92s/it]
217it [39:31, 10.86s/it]
218it [39:42, 10.84s/it]
219it [39:53, 10.81s/it]
220it [40:04, 10.79s/it]
221it [40:15, 10.84s/it]
222it [40:25, 10.85s/it]
223it [40:36, 10.82s/it]
224it [40:47, 10.78s/it]
225it [40:58, 10.77s/it]
226it [41:08, 10.75s/it]
227it [41:19, 10.74s/it]
228it [41:30, 10.77s/it]
229it [41:41, 10.83s/it]
230it [41:52, 10.82s/it]
231it [42:02, 10.77s/it]
232it [42:13, 10.75s/it]
233it [42:24, 10.77s/it]
234it [42:35, 10.78s/it]
235it [42:46, 10.83s/it]
236it [42:57, 10.87s/it]
237it [43:07, 10.81s/it]
238it [43:18, 10.82s/it]
239it [43:29, 10.83s/it]
240it [43:40, 10.84s/it]
241it [43:51, 10.90s/it]
242it [44:02, 10.92s/it]
243it [44:13, 10.92s/it]
244it [44:24, 10.90s/it]
245it [44:34, 10.87s/it]
246it [44:45, 10.84s/it]
247it [44:56, 10.85s/it]
248it [45:07, 10.90s/it]
249it [45:18, 10.95s/it]
250it [45:29, 10.92s/it]
251it [45:40, 10.88s/it]
252it [45:51, 10.86s/it]
253it [46:01, 10.84s/it]
254it [46:12, 10.87s/it]
255it [46:23, 10.91s/it]
256it [46:34, 10.89s/it]
257it [46:45, 10.87s/it]
258it [46:56, 10.84s/it]
259it [47:07, 10.85s/it]
260it [47:17, 10.85s/it]
261it [47:28, 10.89s/it]
262it [47:39, 10.91s/it]
263it [47:50, 10.86s/it]
264it [48:01, 10.84s/it]
265it [48:12, 10.83s/it]
266it [48:23, 10.82s/it]
267it [48:33, 10.85s/it]
268it [48:44, 10.88s/it]
269it [48:55, 10.88s/it]
270it [49:06, 10.83s/it]
271it [49:17, 10.86s/it]
272it [49:28, 10.84s/it]
273it [49:39, 10.82s/it]
274it [49:49, 10.86s/it]
275it [50:00, 10.90s/it]
276it [50:11, 10.90s/it]
277it [50:22, 10.87s/it]
278it [50:33, 10.86s/it]
279it [50:44, 10.82s/it]
280it [50:55, 10.82s/it]
281it [51:05, 10.82s/it]
282it [51:16, 10.81s/it]
283it [51:27, 10.75s/it]
284it [51:37, 10.75s/it]
285it [51:48, 10.75s/it]
286it [51:59, 10.73s/it]
287it [52:10, 10.74s/it]
288it [52:21, 10.77s/it]
289it [52:31, 10.78s/it]
290it [52:42, 10.75s/it]
291it [52:53, 10.72s/it]
292it [53:03, 10.72s/it]
293it [53:14, 10.72s/it]
294it [53:25, 10.73s/it]
295it [53:36, 10.74s/it]
296it [53:46, 10.76s/it]
297it [53:57, 10.77s/it]
298it [54:08, 10.74s/it]
299it [54:19, 10.74s/it]
300it [54:29, 10.71s/it]
301it [54:40, 10.71s/it]
302it [54:51, 10.73s/it]
303it [55:02, 10.74s/it]
304it [55:12, 10.72s/it]
305it [55:23, 10.67s/it]
306it [55:33, 10.67s/it]
307it [55:44, 10.64s/it]
308it [55:55, 10.63s/it]
309it [56:05, 10.70s/it]
310it [56:16, 10.74s/it]
311it [56:27, 10.71s/it]
312it [56:38, 10.69s/it]
313it [56:48, 10.65s/it]
314it [56:59, 10.65s/it]
315it [57:09, 10.63s/it]
316it [57:20, 10.67s/it]
317it [57:31, 10.67s/it]
318it [57:41, 10.64s/it]
319it [57:52, 10.62s/it]
320it [58:03, 10.60s/it]
321it [58:13, 10.60s/it]
322it [58:24, 10.60s/it]
323it [58:34, 10.60s/it]
324it [58:45, 10.58s/it]
325it [58:55, 10.56s/it]
326it [59:06, 10.60s/it]
327it [59:17, 10.60s/it]
328it [59:27, 10.56s/it]
329it [59:38, 10.55s/it]
330it [59:48, 10.55s/it]
331it [59:59, 10.54s/it]
332it [1:00:09, 10.54s/it]
333it [1:00:20, 10.53s/it]
334it [1:00:30, 10.53s/it]
335it [1:00:41, 10.55s/it]
336it [1:00:51, 10.56s/it]
337it [1:01:02, 10.55s/it]
338it [1:01:13, 10.55s/it]
339it [1:01:23, 10.55s/it]
340it [1:01:34, 10.56s/it]
341it [1:01:44, 10.54s/it]
342it [1:01:55, 10.51s/it]
343it [1:02:05, 10.51s/it]
344it [1:02:16, 10.50s/it]
345it [1:02:26, 10.48s/it]
346it [1:02:37, 10.51s/it]
347it [1:02:47, 10.52s/it]
348it [1:02:58, 10.50s/it]
349it [1:03:08, 10.52s/it]
350it [1:03:19, 10.54s/it]
351it [1:03:29, 10.53s/it]
352it [1:03:40, 10.56s/it]
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977it [2:56:27, 10.80s/it]
978it [2:56:37, 10.80s/it]
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980it [2:56:59, 10.78s/it]
981it [2:57:10, 10.77s/it]
982it [2:57:21, 10.80s/it]
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984it [2:57:42, 10.80s/it]
985it [2:57:53, 10.82s/it]
986it [2:58:04, 10.83s/it]
987it [2:58:15, 10.84s/it]
988it [2:58:26, 10.85s/it]
989it [2:58:36, 10.83s/it]
990it [2:58:47, 10.84s/it]
991it [2:58:58, 10.83s/it]
992it [2:59:09, 10.83s/it]
993it [2:59:20, 10.83s/it]
994it [2:59:31, 10.83s/it]
995it [2:59:41, 10.82s/it]
996it [2:59:52, 10.83s/it]
997it [3:00:03, 10.83s/it]
998it [3:00:14, 10.81s/it]
999it [3:00:25, 10.80s/it]
1000it [3:00:35, 10.80s/it]
1000it [3:00:35, 10.84s/it]
Error counts:
	linear_id: 0
	linear_inchikey: 0
	linear_scaffold: 0
	linear_mwt: 0
	linear_clogp: 0
	linear_tpsa: 0
⏰ Completed process in 3:18:18.127980

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704it [1:43:17,  8.98s/it]
705it [1:43:26,  8.99s/it]
706it [1:43:35,  9.00s/it]
707it [1:43:44,  9.00s/it]
708it [1:43:53,  8.99s/it]
709it [1:44:02,  8.99s/it]
710it [1:44:11,  8.98s/it]
711it [1:44:20,  9.00s/it]
712it [1:44:29,  8.98s/it]
713it [1:44:38,  8.98s/it]
714it [1:44:47,  8.97s/it]
715it [1:44:56,  8.97s/it]
716it [1:45:05,  8.96s/it]
717it [1:45:14,  8.97s/it]
718it [1:45:23,  8.96s/it]
719it [1:45:32,  8.97s/it]
720it [1:45:41,  8.96s/it]
721it [1:45:50,  8.96s/it]
722it [1:45:59,  8.95s/it]
723it [1:46:08,  8.96s/it]
724it [1:46:17,  8.97s/it]
725it [1:46:25,  8.95s/it]
726it [1:46:34,  8.96s/it]
727it [1:46:43,  8.94s/it]
728it [1:46:52,  8.95s/it]
729it [1:47:01,  8.94s/it]
730it [1:47:10,  8.95s/it]
731it [1:47:19,  8.95s/it]
732it [1:47:28,  8.93s/it]
733it [1:47:37,  8.93s/it]
734it [1:47:46,  8.93s/it]
735it [1:47:55,  8.91s/it]
736it [1:48:04,  8.89s/it]
737it [1:48:13,  8.89s/it]
738it [1:48:21,  8.89s/it]
739it [1:48:30,  8.88s/it]
740it [1:48:39,  8.86s/it]
741it [1:48:48,  8.87s/it]
742it [1:48:57,  8.86s/it]
743it [1:49:06,  8.84s/it]
744it [1:49:14,  8.83s/it]
745it [1:49:23,  8.85s/it]
746it [1:49:32,  8.85s/it]
747it [1:49:41,  8.85s/it]
748it [1:49:50,  8.85s/it]
749it [1:49:59,  8.83s/it]
750it [1:50:08,  8.83s/it]
751it [1:50:16,  8.85s/it]
752it [1:50:25,  8.85s/it]
753it [1:50:34,  8.83s/it]
754it [1:50:43,  8.84s/it]
755it [1:50:52,  8.84s/it]
756it [1:51:01,  8.83s/it]
757it [1:51:09,  8.83s/it]
758it [1:51:18,  8.83s/it]
759it [1:51:27,  8.83s/it]
760it [1:51:36,  8.82s/it]
761it [1:51:45,  8.84s/it]
762it [1:51:53,  8.81s/it]
763it [1:52:02,  8.81s/it]
764it [1:52:11,  8.83s/it]
765it [1:52:20,  8.85s/it]
766it [1:52:29,  8.82s/it]
767it [1:52:37,  8.78s/it]
768it [1:52:46,  8.79s/it]
769it [1:52:55,  8.78s/it]
770it [1:53:04,  8.77s/it]
771it [1:53:13,  8.78s/it]
772it [1:53:21,  8.81s/it]
773it [1:53:30,  8.80s/it]
774it [1:53:39,  8.79s/it]
775it [1:53:48,  8.78s/it]
776it [1:53:57,  8.78s/it]
777it [1:54:05,  8.75s/it]
778it [1:54:14,  8.77s/it]
779it [1:54:23,  8.77s/it]
780it [1:54:32,  8.79s/it]
781it [1:54:40,  8.79s/it]
782it [1:54:49,  8.80s/it]
783it [1:54:58,  8.82s/it]
784it [1:55:07,  8.81s/it]
785it [1:55:16,  8.80s/it]
786it [1:55:25,  8.81s/it]
787it [1:55:33,  8.82s/it]
788it [1:55:42,  8.82s/it]
789it [1:55:51,  8.84s/it]
790it [1:56:00,  8.81s/it]
791it [1:56:09,  8.83s/it]
792it [1:56:18,  8.83s/it]
793it [1:56:26,  8.82s/it]
794it [1:56:35,  8.81s/it]
795it [1:56:44,  8.78s/it]
796it [1:56:52,  8.72s/it]
797it [1:57:01,  8.71s/it]
798it [1:57:10,  8.71s/it]
799it [1:57:18,  8.70s/it]
800it [1:57:27,  8.69s/it]
801it [1:57:36,  8.70s/it]
802it [1:57:45,  8.70s/it]
803it [1:57:53,  8.70s/it]
804it [1:58:02,  8.69s/it]
805it [1:58:11,  8.68s/it]
806it [1:58:19,  8.68s/it]
807it [1:58:28,  8.67s/it]
808it [1:58:37,  8.68s/it]
809it [1:58:45,  8.69s/it]
810it [1:58:54,  8.72s/it]
811it [1:59:03,  8.71s/it]
812it [1:59:12,  8.72s/it]
813it [1:59:20,  8.73s/it]
814it [1:59:29,  8.70s/it]
815it [1:59:38,  8.71s/it]
816it [1:59:46,  8.71s/it]
817it [1:59:55,  8.72s/it]
818it [2:00:04,  8.71s/it]
819it [2:00:13,  8.71s/it]
820it [2:00:21,  8.70s/it]
821it [2:00:30,  8.68s/it]
822it [2:00:38,  8.67s/it]
823it [2:00:47,  8.65s/it]
824it [2:00:56,  8.65s/it]
825it [2:01:04,  8.65s/it]
826it [2:01:13,  8.67s/it]
827it [2:01:22,  8.70s/it]
828it [2:01:31,  8.70s/it]
829it [2:01:39,  8.70s/it]
830it [2:01:48,  8.70s/it]
831it [2:01:57,  8.67s/it]
832it [2:02:05,  8.68s/it]
833it [2:02:14,  8.67s/it]
834it [2:02:23,  8.65s/it]
835it [2:02:31,  8.62s/it]
836it [2:02:40,  8.63s/it]
837it [2:02:48,  8.66s/it]
838it [2:02:57,  8.64s/it]
839it [2:03:06,  8.66s/it]
840it [2:03:14,  8.66s/it]
841it [2:03:23,  8.66s/it]
842it [2:03:32,  8.64s/it]
843it [2:03:40,  8.64s/it]
844it [2:03:49,  8.62s/it]
845it [2:03:58,  8.64s/it]
846it [2:04:06,  8.65s/it]
847it [2:04:15,  8.65s/it]
848it [2:04:24,  8.64s/it]
849it [2:04:32,  8.64s/it]
850it [2:04:41,  8.63s/it]
851it [2:04:49,  8.62s/it]
852it [2:04:58,  8.60s/it]
853it [2:05:07,  8.62s/it]
854it [2:05:15,  8.63s/it]
855it [2:05:24,  8.65s/it]
856it [2:05:33,  8.67s/it]
857it [2:05:41,  8.70s/it]
858it [2:05:50,  8.72s/it]
859it [2:05:59,  8.76s/it]
860it [2:06:08,  8.76s/it]
861it [2:06:16,  8.75s/it]
862it [2:06:25,  8.74s/it]
863it [2:06:34,  8.74s/it]
864it [2:06:43,  8.74s/it]
865it [2:06:51,  8.73s/it]
866it [2:07:00,  8.71s/it]
867it [2:07:09,  8.71s/it]
868it [2:07:17,  8.69s/it]
869it [2:07:26,  8.68s/it]
870it [2:07:35,  8.67s/it]
871it [2:07:43,  8.66s/it]
872it [2:07:52,  8.67s/it]
873it [2:08:01,  8.66s/it]
874it [2:08:09,  8.66s/it]
875it [2:08:18,  8.66s/it]
876it [2:08:27,  8.65s/it]
877it [2:08:35,  8.66s/it]
878it [2:08:44,  8.66s/it]
879it [2:08:53,  8.67s/it]
880it [2:09:01,  8.66s/it]
881it [2:09:10,  8.68s/it]
882it [2:09:19,  8.67s/it]
883it [2:09:27,  8.69s/it]
884it [2:09:36,  8.69s/it]
885it [2:09:45,  8.69s/it]
886it [2:09:53,  8.66s/it]
887it [2:10:02,  8.66s/it]
888it [2:10:11,  8.65s/it]
889it [2:10:19,  8.65s/it]
890it [2:10:28,  8.64s/it]
891it [2:10:37,  8.64s/it]
892it [2:10:45,  8.64s/it]
893it [2:10:54,  8.66s/it]
894it [2:11:03,  8.68s/it]
895it [2:11:11,  8.69s/it]
896it [2:11:20,  8.70s/it]
897it [2:11:29,  8.72s/it]
898it [2:11:38,  8.72s/it]
899it [2:11:46,  8.72s/it]
900it [2:11:55,  8.73s/it]
901it [2:12:04,  8.75s/it]
902it [2:12:13,  8.75s/it]
903it [2:12:21,  8.74s/it]
904it [2:12:30,  8.75s/it]
905it [2:12:39,  8.75s/it]
906it [2:12:48,  8.74s/it]
907it [2:12:56,  8.74s/it]
908it [2:13:05,  8.75s/it]
909it [2:13:14,  8.72s/it]
910it [2:13:22,  8.73s/it]
911it [2:13:31,  8.74s/it]
912it [2:13:40,  8.76s/it]
913it [2:13:49,  8.74s/it]
914it [2:13:58,  8.75s/it]
915it [2:14:06,  8.76s/it]
916it [2:14:15,  8.74s/it]
917it [2:14:24,  8.73s/it]
918it [2:14:32,  8.72s/it]
919it [2:14:41,  8.71s/it]
920it [2:14:50,  8.73s/it]
921it [2:14:59,  8.74s/it]
922it [2:15:07,  8.76s/it]
923it [2:15:16,  8.74s/it]
924it [2:15:25,  8.74s/it]
925it [2:15:34,  8.74s/it]
926it [2:15:42,  8.75s/it]
927it [2:15:51,  8.76s/it]
928it [2:16:00,  8.75s/it]
929it [2:16:09,  8.75s/it]
930it [2:16:17,  8.74s/it]
931it [2:16:26,  8.75s/it]
932it [2:16:35,  8.75s/it]
933it [2:16:44,  8.73s/it]
934it [2:16:52,  8.74s/it]
935it [2:17:01,  8.73s/it]
936it [2:17:10,  8.72s/it]
937it [2:17:18,  8.71s/it]
938it [2:17:27,  8.69s/it]
939it [2:17:36,  8.71s/it]
940it [2:17:44,  8.70s/it]
941it [2:17:53,  8.72s/it]
942it [2:18:02,  8.71s/it]
943it [2:18:11,  8.71s/it]
944it [2:18:19,  8.69s/it]
945it [2:18:28,  8.70s/it]
946it [2:18:37,  8.70s/it]
947it [2:18:45,  8.70s/it]
948it [2:18:54,  8.70s/it]
949it [2:19:03,  8.68s/it]
950it [2:19:11,  8.66s/it]
951it [2:19:20,  8.65s/it]
952it [2:19:29,  8.64s/it]
953it [2:19:37,  8.64s/it]
954it [2:19:46,  8.65s/it]
955it [2:19:55,  8.66s/it]
956it [2:20:03,  8.69s/it]
957it [2:20:12,  8.68s/it]
958it [2:20:21,  8.68s/it]
959it [2:20:29,  8.69s/it]
960it [2:20:38,  8.69s/it]
961it [2:20:47,  8.67s/it]
962it [2:20:55,  8.66s/it]
963it [2:21:04,  8.66s/it]
964it [2:21:13,  8.66s/it]
965it [2:21:21,  8.68s/it]
966it [2:21:30,  8.68s/it]
967it [2:21:39,  8.67s/it]
968it [2:21:47,  8.66s/it]
969it [2:21:56,  8.71s/it]
970it [2:22:05,  8.75s/it]
971it [2:22:14,  8.78s/it]
972it [2:22:23,  8.80s/it]
973it [2:22:32,  8.79s/it]
974it [2:22:40,  8.79s/it]
975it [2:22:49,  8.79s/it]
976it [2:22:58,  8.82s/it]
977it [2:23:07,  8.80s/it]
978it [2:23:16,  8.80s/it]
979it [2:23:24,  8.79s/it]
980it [2:23:33,  8.79s/it]
981it [2:23:42,  8.77s/it]
982it [2:23:51,  8.74s/it]
983it [2:23:59,  8.75s/it]
984it [2:24:08,  8.75s/it]
985it [2:24:17,  8.74s/it]
986it [2:24:25,  8.72s/it]
987it [2:24:34,  8.71s/it]
988it [2:24:43,  8.69s/it]
989it [2:24:51,  8.68s/it]
990it [2:25:00,  8.67s/it]
991it [2:25:09,  8.66s/it]
992it [2:25:17,  8.63s/it]
993it [2:25:26,  8.64s/it]
994it [2:25:34,  8.62s/it]
995it [2:25:43,  8.58s/it]
996it [2:25:52,  8.57s/it]
997it [2:26:00,  8.59s/it]
998it [2:26:09,  8.60s/it]
999it [2:26:17,  8.62s/it]
1000it [2:26:26,  8.64s/it]
1000it [2:26:26,  8.79s/it]
Error counts:
	cysteine_to_N_cyclization: 0
⏰ Completed process in 5:44:45.527605

0it [00:00, ?it/s]
1it [00:10, 10.91s/it]
2it [00:21, 10.80s/it]
3it [00:32, 10.77s/it]
4it [00:43, 10.77s/it]
5it [00:53, 10.78s/it]
6it [01:04, 10.78s/it]
7it [01:15, 10.81s/it]
8it [01:26, 10.80s/it]
9it [01:37, 10.85s/it]
10it [01:48, 10.92s/it]
11it [01:59, 10.93s/it]
12it [02:10, 10.94s/it]
13it [02:21, 10.95s/it]
14it [02:32, 10.95s/it]
15it [02:43, 10.96s/it]
16it [02:54, 10.96s/it]
17it [03:05, 10.97s/it]
18it [03:16, 11.00s/it]
19it [03:27, 10.97s/it]
20it [03:38, 10.93s/it]
21it [03:48, 10.90s/it]
22it [03:59, 10.91s/it]
23it [04:10, 10.89s/it]
24it [04:21, 10.89s/it]
25it [04:32, 10.93s/it]
26it [04:43, 10.95s/it]
27it [04:54, 10.97s/it]
28it [05:05, 10.95s/it]
29it [05:16, 10.95s/it]
30it [05:27, 10.96s/it]
31it [05:38, 10.95s/it]
32it [05:49, 10.94s/it]
33it [06:00, 10.96s/it]
34it [06:11, 10.96s/it]
35it [06:22, 10.94s/it]
36it [06:32, 10.94s/it]
37it [06:44, 10.96s/it]
38it [06:54, 10.94s/it]
39it [07:05, 10.93s/it]
40it [07:16, 10.91s/it]
41it [07:27, 10.89s/it]
42it [07:38, 10.90s/it]
43it [07:49, 10.88s/it]
44it [08:00, 10.87s/it]
45it [08:11, 10.88s/it]
46it [08:21, 10.90s/it]
47it [08:32, 10.90s/it]
48it [08:43, 10.94s/it]
49it [08:54, 10.95s/it]
50it [09:05, 10.93s/it]
51it [09:16, 10.91s/it]
52it [09:27, 10.87s/it]
53it [09:38, 10.86s/it]
54it [09:49, 10.86s/it]
55it [09:59, 10.84s/it]
56it [10:10, 10.83s/it]
57it [10:21, 10.81s/it]
58it [10:32, 10.82s/it]
59it [10:43, 10.82s/it]
60it [10:54, 10.85s/it]
61it [11:04, 10.82s/it]
62it [11:15, 10.82s/it]
63it [11:26, 10.81s/it]
64it [11:37, 10.79s/it]
65it [11:47, 10.79s/it]
66it [11:58, 10.79s/it]
67it [12:09, 10.79s/it]
68it [12:20, 10.81s/it]
69it [12:31, 10.82s/it]
70it [12:41, 10.79s/it]
71it [12:52, 10.81s/it]
72it [13:03, 10.82s/it]
73it [13:14, 10.83s/it]
74it [13:25, 10.85s/it]
75it [13:36, 10.85s/it]
76it [13:47, 10.87s/it]
77it [13:58, 10.88s/it]
78it [14:08, 10.87s/it]
79it [14:19, 10.86s/it]
80it [14:30, 10.85s/it]
81it [14:41, 10.86s/it]
82it [14:52, 10.84s/it]
83it [15:03, 10.84s/it]
84it [15:13, 10.86s/it]
85it [15:24, 10.84s/it]
86it [15:35, 10.83s/it]
87it [15:46, 10.82s/it]
88it [15:57, 10.83s/it]
89it [16:08, 10.85s/it]
90it [16:18, 10.86s/it]
91it [16:29, 10.86s/it]
92it [16:40, 10.85s/it]
93it [16:51, 10.87s/it]
94it [17:02, 10.88s/it]
95it [17:13, 10.88s/it]
96it [17:24, 10.87s/it]
97it [17:35, 10.85s/it]
98it [17:45, 10.85s/it]
99it [17:56, 10.86s/it]
100it [18:07, 10.84s/it]
101it [18:18, 10.82s/it]
102it [18:29, 10.80s/it]
103it [18:39, 10.80s/it]
104it [18:50, 10.79s/it]
105it [19:01, 10.81s/it]
106it [19:12, 10.83s/it]
107it [19:23, 10.83s/it]
108it [19:34, 10.83s/it]
109it [19:44, 10.83s/it]
110it [19:55, 10.82s/it]
111it [20:06, 10.80s/it]
112it [20:17, 10.78s/it]
113it [20:27, 10.76s/it]
114it [20:38, 10.74s/it]
115it [20:49, 10.74s/it]
116it [20:59, 10.70s/it]
117it [21:10, 10.72s/it]
118it [21:21, 10.75s/it]
119it [21:32, 10.74s/it]
120it [21:43, 10.75s/it]
121it [21:53, 10.72s/it]
122it [22:04, 10.70s/it]
123it [22:14, 10.69s/it]
124it [22:25, 10.71s/it]
125it [22:36, 10.70s/it]
126it [22:47, 10.71s/it]
127it [22:57, 10.73s/it]
128it [23:08, 10.71s/it]
129it [23:19, 10.71s/it]
130it [23:30, 10.71s/it]
131it [23:40, 10.70s/it]
132it [23:51, 10.70s/it]
133it [24:02, 10.69s/it]
134it [24:12, 10.69s/it]
135it [24:23, 10.71s/it]
136it [24:34, 10.70s/it]
137it [24:44, 10.72s/it]
138it [24:55, 10.74s/it]
139it [25:06, 10.73s/it]
140it [25:17, 10.73s/it]
141it [25:27, 10.74s/it]
142it [25:38, 10.74s/it]
143it [25:49, 10.73s/it]
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619it [1:52:15, 10.83s/it]
620it [1:52:26, 10.82s/it]
621it [1:52:36, 10.80s/it]
622it [1:52:47, 10.82s/it]
623it [1:52:58, 10.81s/it]
624it [1:53:09, 10.78s/it]
625it [1:53:20, 10.79s/it]
626it [1:53:30, 10.77s/it]
627it [1:53:41, 10.77s/it]
628it [1:53:52, 10.77s/it]
629it [1:54:03, 10.75s/it]
630it [1:54:13, 10.77s/it]
631it [1:54:24, 10.73s/it]
632it [1:54:35, 10.73s/it]
633it [1:54:46, 10.75s/it]
634it [1:54:56, 10.78s/it]
635it [1:55:07, 10.75s/it]
636it [1:55:18, 10.76s/it]
637it [1:55:29, 10.78s/it]
638it [1:55:39, 10.77s/it]
639it [1:55:50, 10.76s/it]
640it [1:56:01, 10.77s/it]
641it [1:56:12, 10.76s/it]
642it [1:56:22, 10.76s/it]
643it [1:56:33, 10.78s/it]
644it [1:56:44, 10.76s/it]
645it [1:56:55, 10.78s/it]
646it [1:57:05, 10.75s/it]
647it [1:57:16, 10.70s/it]
648it [1:57:27, 10.68s/it]
649it [1:57:37, 10.68s/it]
650it [1:57:48, 10.66s/it]
651it [1:57:59, 10.67s/it]
652it [1:58:09, 10.66s/it]
653it [1:58:20, 10.64s/it]
654it [1:58:31, 10.62s/it]
655it [1:58:41, 10.63s/it]
656it [1:58:52, 10.64s/it]
657it [1:59:02, 10.64s/it]
658it [1:59:13, 10.63s/it]
659it [1:59:24, 10.64s/it]
660it [1:59:34, 10.65s/it]
661it [1:59:45, 10.64s/it]
662it [1:59:56, 10.66s/it]
663it [2:00:06, 10.67s/it]
664it [2:00:17, 10.67s/it]
665it [2:00:28, 10.68s/it]
666it [2:00:39, 10.70s/it]
667it [2:00:49, 10.67s/it]
668it [2:01:00, 10.68s/it]
669it [2:01:11, 10.68s/it]
670it [2:01:21, 10.68s/it]
671it [2:01:32, 10.72s/it]
672it [2:01:43, 10.69s/it]
673it [2:01:53, 10.68s/it]
674it [2:02:04, 10.63s/it]
675it [2:02:14, 10.63s/it]
676it [2:02:25, 10.65s/it]
677it [2:02:36, 10.67s/it]
678it [2:02:46, 10.66s/it]
679it [2:02:57, 10.66s/it]
680it [2:03:08, 10.65s/it]
681it [2:03:18, 10.65s/it]
682it [2:03:29, 10.66s/it]
683it [2:03:40, 10.67s/it]
684it [2:03:50, 10.64s/it]
685it [2:04:01, 10.64s/it]
686it [2:04:12, 10.66s/it]
687it [2:04:22, 10.66s/it]
688it [2:04:33, 10.66s/it]
689it [2:04:44, 10.67s/it]
690it [2:04:54, 10.68s/it]
691it [2:05:05, 10.68s/it]
692it [2:05:16, 10.64s/it]
693it [2:05:26, 10.65s/it]
694it [2:05:37, 10.62s/it]
695it [2:05:47, 10.59s/it]
696it [2:05:58, 10.60s/it]
697it [2:06:09, 10.61s/it]
698it [2:06:19, 10.59s/it]
699it [2:06:30, 10.59s/it]
700it [2:06:40, 10.61s/it]
701it [2:06:51, 10.61s/it]
702it [2:07:02, 10.65s/it]
703it [2:07:12, 10.64s/it]
704it [2:07:23, 10.64s/it]
705it [2:07:34, 10.67s/it]
706it [2:07:44, 10.67s/it]
707it [2:07:55, 10.67s/it]
708it [2:08:06, 10.67s/it]
709it [2:08:16, 10.66s/it]
710it [2:08:27, 10.64s/it]
711it [2:08:38, 10.65s/it]
712it [2:08:48, 10.64s/it]
713it [2:08:59, 10.64s/it]
714it [2:09:10, 10.64s/it]
715it [2:09:20, 10.63s/it]
716it [2:09:31, 10.65s/it]
717it [2:09:42, 10.63s/it]
718it [2:09:52, 10.60s/it]
719it [2:10:03, 10.61s/it]
720it [2:10:13, 10.62s/it]
721it [2:10:24, 10.61s/it]
722it [2:10:34, 10.61s/it]
723it [2:10:45, 10.61s/it]
724it [2:10:56, 10.61s/it]
725it [2:11:06, 10.62s/it]
726it [2:11:17, 10.63s/it]
727it [2:11:28, 10.63s/it]
728it [2:11:38, 10.63s/it]
729it [2:11:49, 10.62s/it]
730it [2:12:00, 10.64s/it]
731it [2:12:10, 10.66s/it]
732it [2:12:21, 10.64s/it]
733it [2:12:32, 10.65s/it]
734it [2:12:42, 10.66s/it]
735it [2:12:53, 10.63s/it]
736it [2:13:03, 10.63s/it]
737it [2:13:14, 10.63s/it]
738it [2:13:25, 10.64s/it]
739it [2:13:35, 10.66s/it]
740it [2:13:46, 10.68s/it]
741it [2:13:57, 10.68s/it]
742it [2:14:07, 10.67s/it]
743it [2:14:18, 10.66s/it]
744it [2:14:29, 10.64s/it]
745it [2:14:39, 10.65s/it]
746it [2:14:50, 10.64s/it]
747it [2:15:01, 10.62s/it]
748it [2:15:11, 10.62s/it]
749it [2:15:22, 10.62s/it]
750it [2:15:32, 10.60s/it]
751it [2:15:43, 10.61s/it]
752it [2:15:54, 10.61s/it]
753it [2:16:04, 10.59s/it]
754it [2:16:15, 10.60s/it]
755it [2:16:25, 10.62s/it]
756it [2:16:36, 10.62s/it]
757it [2:16:47, 10.60s/it]
758it [2:16:57, 10.58s/it]
759it [2:17:08, 10.59s/it]
760it [2:17:18, 10.61s/it]
761it [2:17:29, 10.61s/it]
762it [2:17:40, 10.61s/it]
763it [2:17:50, 10.62s/it]
764it [2:18:01, 10.61s/it]
765it [2:18:11, 10.62s/it]
766it [2:18:22, 10.59s/it]
767it [2:18:33, 10.58s/it]
768it [2:18:43, 10.59s/it]
769it [2:18:54, 10.60s/it]
770it [2:19:04, 10.58s/it]
771it [2:19:15, 10.58s/it]
772it [2:19:26, 10.60s/it]
773it [2:19:36, 10.59s/it]
774it [2:19:47, 10.57s/it]
775it [2:19:57, 10.57s/it]
776it [2:20:08, 10.57s/it]
777it [2:20:18, 10.58s/it]
778it [2:20:29, 10.59s/it]
779it [2:20:40, 10.58s/it]
780it [2:20:50, 10.58s/it]
781it [2:21:01, 10.58s/it]
782it [2:21:11, 10.58s/it]
783it [2:21:22, 10.60s/it]
784it [2:21:33, 10.60s/it]
785it [2:21:43, 10.59s/it]
786it [2:21:54, 10.57s/it]
787it [2:22:04, 10.61s/it]
788it [2:22:15, 10.60s/it]
789it [2:22:26, 10.62s/it]
790it [2:22:36, 10.62s/it]
791it [2:22:47, 10.62s/it]
792it [2:22:57, 10.61s/it]
793it [2:23:08, 10.62s/it]
794it [2:23:19, 10.61s/it]
795it [2:23:29, 10.61s/it]
796it [2:23:40, 10.60s/it]
797it [2:23:50, 10.62s/it]
798it [2:24:01, 10.66s/it]
799it [2:24:12, 10.65s/it]
800it [2:24:22, 10.61s/it]
801it [2:24:33, 10.62s/it]
802it [2:24:44, 10.61s/it]
803it [2:24:54, 10.60s/it]
804it [2:25:05, 10.60s/it]
805it [2:25:15, 10.58s/it]
806it [2:25:26, 10.57s/it]
807it [2:25:36, 10.58s/it]
808it [2:25:47, 10.60s/it]
809it [2:25:58, 10.59s/it]
810it [2:26:08, 10.60s/it]
811it [2:26:19, 10.60s/it]
812it [2:26:30, 10.62s/it]
813it [2:26:40, 10.65s/it]
814it [2:26:51, 10.63s/it]
815it [2:27:02, 10.62s/it]
816it [2:27:12, 10.62s/it]
817it [2:27:23, 10.60s/it]
818it [2:27:33, 10.59s/it]
819it [2:27:44, 10.58s/it]
820it [2:27:54, 10.57s/it]
821it [2:28:05, 10.56s/it]
822it [2:28:15, 10.55s/it]
823it [2:28:26, 10.53s/it]
824it [2:28:36, 10.55s/it]
825it [2:28:47, 10.57s/it]
826it [2:28:58, 10.56s/it]
827it [2:29:08, 10.57s/it]
828it [2:29:19, 10.60s/it]
829it [2:29:29, 10.59s/it]
830it [2:29:40, 10.58s/it]
831it [2:29:51, 10.57s/it]
832it [2:30:01, 10.58s/it]
833it [2:30:12, 10.59s/it]
834it [2:30:22, 10.59s/it]
835it [2:30:33, 10.59s/it]
836it [2:30:44, 10.59s/it]
837it [2:30:54, 10.56s/it]
838it [2:31:05, 10.54s/it]
839it [2:31:15, 10.55s/it]
840it [2:31:26, 10.56s/it]
841it [2:31:36, 10.57s/it]
842it [2:31:47, 10.57s/it]
843it [2:31:57, 10.56s/it]
844it [2:32:08, 10.60s/it]
845it [2:32:19, 10.61s/it]
846it [2:32:29, 10.61s/it]
847it [2:32:40, 10.62s/it]
848it [2:32:51, 10.64s/it]
849it [2:33:01, 10.65s/it]
850it [2:33:12, 10.64s/it]
851it [2:33:23, 10.63s/it]
852it [2:33:33, 10.63s/it]
853it [2:33:44, 10.63s/it]
854it [2:33:54, 10.64s/it]
855it [2:34:05, 10.65s/it]
856it [2:34:16, 10.63s/it]
857it [2:34:26, 10.61s/it]
858it [2:34:37, 10.62s/it]
859it [2:34:48, 10.62s/it]
860it [2:34:58, 10.62s/it]
861it [2:35:09, 10.62s/it]
862it [2:35:19, 10.60s/it]
863it [2:35:30, 10.58s/it]
864it [2:35:41, 10.59s/it]
865it [2:35:51, 10.58s/it]
866it [2:36:02, 10.59s/it]
867it [2:36:12, 10.58s/it]
868it [2:36:23, 10.57s/it]
869it [2:36:33, 10.59s/it]
870it [2:36:44, 10.58s/it]
871it [2:36:55, 10.57s/it]
872it [2:37:05, 10.57s/it]
873it [2:37:16, 10.57s/it]
874it [2:37:26, 10.56s/it]
875it [2:37:37, 10.56s/it]
876it [2:37:47, 10.56s/it]
877it [2:37:58, 10.57s/it]
878it [2:38:09, 10.57s/it]
879it [2:38:19, 10.57s/it]
880it [2:38:30, 10.58s/it]
881it [2:38:40, 10.60s/it]
882it [2:38:51, 10.58s/it]
883it [2:39:02, 10.60s/it]
884it [2:39:12, 10.60s/it]
885it [2:39:23, 10.58s/it]
886it [2:39:33, 10.59s/it]
887it [2:39:44, 10.58s/it]
888it [2:39:54, 10.56s/it]
889it [2:40:05, 10.59s/it]
890it [2:40:16, 10.58s/it]
891it [2:40:26, 10.58s/it]
892it [2:40:37, 10.57s/it]
893it [2:40:47, 10.56s/it]
894it [2:40:58, 10.57s/it]
895it [2:41:08, 10.57s/it]
896it [2:41:19, 10.56s/it]
897it [2:41:29, 10.56s/it]
898it [2:41:40, 10.55s/it]
899it [2:41:50, 10.53s/it]
900it [2:42:01, 10.55s/it]
901it [2:42:12, 10.56s/it]
902it [2:42:22, 10.55s/it]
903it [2:42:33, 10.53s/it]
904it [2:42:43, 10.55s/it]
905it [2:42:54, 10.55s/it]
906it [2:43:04, 10.59s/it]
907it [2:43:15, 10.58s/it]
908it [2:43:26, 10.55s/it]
909it [2:43:36, 10.57s/it]
910it [2:43:47, 10.61s/it]
911it [2:43:58, 10.63s/it]
912it [2:44:08, 10.63s/it]
913it [2:44:19, 10.59s/it]
914it [2:44:29, 10.60s/it]
915it [2:44:40, 10.60s/it]
916it [2:44:50, 10.58s/it]
917it [2:45:01, 10.56s/it]
918it [2:45:11, 10.55s/it]
919it [2:45:22, 10.56s/it]
920it [2:45:33, 10.59s/it]
921it [2:45:43, 10.60s/it]
922it [2:45:54, 10.60s/it]
923it [2:46:05, 10.61s/it]
924it [2:46:15, 10.61s/it]
925it [2:46:26, 10.60s/it]
926it [2:46:36, 10.64s/it]
927it [2:46:47, 10.65s/it]
928it [2:46:58, 10.64s/it]
929it [2:47:08, 10.65s/it]
930it [2:47:19, 10.63s/it]
931it [2:47:30, 10.62s/it]
932it [2:47:40, 10.60s/it]
933it [2:47:51, 10.60s/it]
934it [2:48:01, 10.62s/it]
935it [2:48:12, 10.62s/it]
936it [2:48:23, 10.63s/it]
937it [2:48:33, 10.64s/it]
938it [2:48:44, 10.64s/it]
939it [2:48:55, 10.67s/it]
940it [2:49:05, 10.67s/it]
941it [2:49:16, 10.64s/it]
942it [2:49:27, 10.62s/it]
943it [2:49:37, 10.60s/it]
944it [2:49:48, 10.58s/it]
945it [2:49:58, 10.60s/it]
946it [2:50:09, 10.60s/it]
947it [2:50:19, 10.59s/it]
948it [2:50:30, 10.63s/it]
949it [2:50:41, 10.62s/it]
950it [2:50:51, 10.61s/it]
951it [2:51:02, 10.61s/it]
952it [2:51:13, 10.61s/it]
953it [2:51:23, 10.61s/it]
954it [2:51:34, 10.63s/it]
955it [2:51:45, 10.66s/it]
956it [2:51:55, 10.66s/it]
957it [2:52:06, 10.65s/it]
958it [2:52:17, 10.67s/it]
959it [2:52:27, 10.67s/it]
960it [2:52:38, 10.64s/it]
961it [2:52:48, 10.61s/it]
962it [2:52:59, 10.60s/it]
963it [2:53:10, 10.61s/it]
964it [2:53:20, 10.61s/it]
965it [2:53:31, 10.62s/it]
966it [2:53:42, 10.63s/it]
967it [2:53:52, 10.61s/it]
968it [2:54:03, 10.63s/it]
969it [2:54:13, 10.64s/it]
970it [2:54:24, 10.61s/it]
971it [2:54:35, 10.63s/it]
972it [2:54:45, 10.63s/it]
973it [2:54:56, 10.62s/it]
974it [2:55:07, 10.63s/it]
975it [2:55:17, 10.62s/it]
976it [2:55:28, 10.62s/it]
977it [2:55:38, 10.61s/it]
978it [2:55:49, 10.60s/it]
979it [2:56:00, 10.60s/it]
980it [2:56:10, 10.64s/it]
981it [2:56:21, 10.62s/it]
982it [2:56:32, 10.64s/it]
983it [2:56:42, 10.66s/it]
984it [2:56:53, 10.69s/it]
985it [2:57:04, 10.70s/it]
986it [2:57:14, 10.72s/it]
987it [2:57:25, 10.74s/it]
988it [2:57:36, 10.71s/it]
989it [2:57:47, 10.69s/it]
990it [2:57:57, 10.66s/it]
991it [2:58:08, 10.68s/it]
992it [2:58:18, 10.65s/it]
993it [2:58:29, 10.64s/it]
994it [2:58:40, 10.64s/it]
995it [2:58:50, 10.62s/it]
996it [2:59:01, 10.63s/it]
997it [2:59:12, 10.65s/it]
998it [2:59:22, 10.64s/it]
999it [2:59:33, 10.63s/it]
1000it [2:59:44, 10.64s/it]
1000it [2:59:44, 10.78s/it]
Error counts:
	cyclic_id: 0
	cyclic_inchikey: 0
	cyclic_scaffold: 0
	cyclic_mwt: 0
	cyclic_clogp: 0
	cyclic_tpsa: 0
⏰ Completed process in 8:44:30.552279

0it [00:00, ?it/s]
1it [00:00,  9.10it/s]
2it [00:00,  9.20it/s]
3it [00:00,  9.29it/s]
4it [00:00,  9.39it/s]
5it [00:00,  9.44it/s]
6it [00:00,  9.50it/s]
7it [00:00,  9.48it/s]
8it [00:00,  9.48it/s]
9it [00:00,  9.50it/s]
10it [00:01,  9.51it/s]
11it [00:01,  9.49it/s]
12it [00:01,  9.48it/s]
13it [00:01,  9.50it/s]
14it [00:01,  9.47it/s]
15it [00:01,  9.47it/s]
16it [00:01,  9.49it/s]
17it [00:01,  9.53it/s]
18it [00:01,  9.55it/s]
19it [00:02,  9.55it/s]
20it [00:02,  9.51it/s]
21it [00:02,  9.50it/s]
22it [00:02,  9.53it/s]
23it [00:02,  9.49it/s]
24it [00:02,  9.51it/s]
25it [00:02,  9.51it/s]
26it [00:02,  9.53it/s]
27it [00:02,  9.52it/s]
28it [00:02,  9.50it/s]
29it [00:03,  9.44it/s]
30it [00:03,  9.46it/s]
31it [00:03,  9.46it/s]
32it [00:03,  9.46it/s]
33it [00:03,  9.44it/s]
34it [00:03,  9.40it/s]
35it [00:03,  9.42it/s]
36it [00:03,  9.43it/s]
37it [00:03,  9.42it/s]
38it [00:04,  9.44it/s]
39it [00:04,  9.44it/s]
40it [00:04,  9.41it/s]
41it [00:04,  9.40it/s]
42it [00:04,  9.43it/s]
43it [00:04,  9.45it/s]
44it [00:04,  9.51it/s]
45it [00:04,  9.47it/s]
46it [00:04,  9.45it/s]
47it [00:04,  9.30it/s]
48it [00:05,  9.35it/s]
49it [00:05,  9.41it/s]
50it [00:05,  9.41it/s]
51it [00:05,  9.41it/s]
52it [00:05,  9.41it/s]
53it [00:05,  9.47it/s]
54it [00:05,  9.45it/s]
55it [00:05,  9.44it/s]
56it [00:05,  9.41it/s]
57it [00:06,  9.41it/s]
58it [00:06,  9.43it/s]
59it [00:06,  9.43it/s]
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Split counts:
	train: 674000
	test: 164000
	validation: 162000
⏰ Completed process in 8:46:17.967918
++ date
+ echo 'Sat  2 Nov 00:41:55 GMT 2024 :: 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.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-11000000-12000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/train
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/train
++ date
+ echo 'Sat  2 Nov 00:41:55 GMT 2024 :: Saving train...'
Sat  2 Nov 00:41:55 GMT 2024 :: Saving train...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.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 00:42:53 GMT 2024 :: 20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/test
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/test
++ date
+ echo 'Sat  2 Nov 00:42:53 GMT 2024 :: Saving test...'
Sat  2 Nov 00:42:53 GMT 2024 :: Saving test...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.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 00:43:18 GMT 2024 :: 20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/validation
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/validation
++ date
+ echo 'Sat  2 Nov 00:43:18 GMT 2024 :: Saving validation...'
Sat  2 Nov 00:43:18 GMT 2024 :: Saving validation...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.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 00:43:43 GMT 2024 :: 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz'
+ '[' -e 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz.success ']'
+ rm 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-11000000-12000000.csv.gz.success
+ set +x
Sat  2 Nov 00:43:43 GMT 2024 > Peptide generation complete