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Fri 1 Nov 15:55:40 GMT 2024 > Generating peptides on cn072
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 15:55:40 GMT 2024 > Running /camp/apps/eb/software/Anaconda3/2023.03/bin/python : Python 3.10.10
Fri 1 Nov 15:55:40 GMT 2024 > Using Conda from .
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Fri 1 Nov 15:55:40 GMT 2024 > Seed = 1; length = 10; max. number = 100000000; slice = 15000000 to 16000000; output dir. = 20241101_peptides_6-12x100M
Fri 1 Nov 15:55:40 GMT 2024 > There are 10240000000000 peptides of length 10; generating 100000000 (0.000976563 %)
Fri 1 Nov 15:55:40 GMT 2024 > Saving a slice to 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz...
+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 15000000 16000000
+ schemist convert --column cysteine_to_N_cyclization --to id inchikey scaffold mwt clogp tpsa --prefix cyclic_ --options prefix=SCB-
+ tr ' ' ,
+ 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
+ schemist convert --column SMILES --to id inchikey scaffold mwt clogp tpsa --prefix linear_ --options prefix=SCB-
🚀 Enumerating peptides with the following parameters:
subcommand: enumerate
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
format: None
to: SMILES
options: None
alphabet: GALVITSMCPFYWHKRDENQ
max_length: 10
min_length: None
number: 9.76563e-06
slice: ['15000000', '16000000']
seed: 1
prefix: GY
suffix: CGSGSGS
type: aa
d_aa_only: False
include_d_aa: False
func: <function _enum at 0x7f1aff4bf880>
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.
🚀 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 0x7f0c0a2934c0>
🚀 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 0x7fc03cfbb9c0>
🚀 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 0x7f327943f240>
🚀 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 0x7fd2f8fdb240>
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910it [15:46, 1.02s/it]
911it [15:47, 1.01s/it]
912it [15:48, 1.01it/s]
913it [15:49, 1.01s/it]
914it [15:50, 1.02s/it]
915it [15:51, 1.01s/it]
916it [15:52, 1.00it/s]
917it [15:53, 1.00it/s]
918it [15:54, 1.01s/it]
919it [15:55, 1.01s/it]
920it [15:56, 1.01s/it]
921it [15:57, 1.01s/it]
922it [15:58, 1.01s/it]
923it [15:59, 1.01s/it]
924it [16:00, 1.01s/it]
925it [16:01, 1.02s/it]
926it [16:02, 1.02s/it]
927it [16:03, 1.02s/it]
928it [16:04, 1.01s/it]
929it [16:05, 1.00s/it]
930it [16:06, 1.00s/it]
931it [16:07, 1.00it/s]
932it [16:08, 1.00it/s]
933it [16:09, 1.01s/it]
934it [16:10, 1.01s/it]
935it [16:11, 1.01s/it]
936it [16:12, 1.00s/it]
937it [16:13, 1.00s/it]
938it [16:14, 1.01s/it]
939it [16:15, 1.01s/it]
940it [16:16, 1.02s/it]
941it [16:17, 1.02s/it]
942it [16:18, 1.00s/it]
943it [16:19, 1.00it/s]
944it [16:20, 1.01it/s]
945it [16:21, 1.02it/s]
946it [16:22, 1.03it/s]
947it [16:23, 1.03it/s]
948it [16:24, 1.03it/s]
949it [16:25, 1.03it/s]
950it [16:26, 1.04it/s]
951it [16:27, 1.05it/s]
952it [16:28, 1.05it/s]
953it [16:29, 1.05it/s]
954it [16:30, 1.05it/s]
955it [16:31, 1.04it/s]
956it [16:32, 1.04it/s]
957it [16:32, 1.04it/s]
958it [16:33, 1.04it/s]
959it [16:34, 1.04it/s]
960it [16:35, 1.04it/s]
961it [16:36, 1.04it/s]
962it [16:37, 1.05it/s]
963it [16:38, 1.05it/s]
964it [16:39, 1.05it/s]
965it [16:40, 1.05it/s]
966it [16:41, 1.04it/s]
967it [16:42, 1.05it/s]
968it [16:43, 1.05it/s]
969it [16:44, 1.05it/s]
970it [16:45, 1.05it/s]
971it [16:46, 1.06it/s]
972it [16:47, 1.05it/s]
973it [16:48, 1.06it/s]
974it [16:49, 1.06it/s]
975it [16:50, 1.04it/s]
976it [16:51, 1.02it/s]
977it [16:52, 1.02it/s]
978it [16:53, 1.02it/s]
979it [16:54, 1.02it/s]
980it [16:55, 1.02it/s]
981it [16:56, 1.01it/s]
982it [16:57, 1.01it/s]
983it [16:58, 1.01it/s]
984it [16:59, 1.01it/s]
985it [17:00, 1.01it/s]
986it [17:01, 1.02it/s]
987it [17:02, 1.01it/s]
988it [17:03, 1.01it/s]
989it [17:04, 1.01it/s]
990it [17:04, 1.01it/s]
991it [17:05, 1.01it/s]
992it [17:06, 1.00it/s]
993it [17:08, 1.00s/it]
994it [17:09, 1.00it/s]
995it [17:09, 1.00it/s]
996it [17:10, 1.01it/s]
997it [17:11, 1.02it/s]
998it [17:12, 1.02it/s]
999it [17:13, 1.02it/s]
1000it [17:14, 1.01it/s]
1000it [17:14, 1.03s/it]
Enumerated peptides:
Number of peptides: 1000000
Conversion errors:
SMILES: 0
⏰ Completed process in 0:17:14.917511
0it [00:00, ?it/s]
1it [00:10, 10.93s/it]
2it [00:21, 10.87s/it]
3it [00:32, 10.82s/it]
4it [00:43, 10.75s/it]
5it [00:53, 10.66s/it]
6it [01:04, 10.61s/it]
7it [01:14, 10.58s/it]
8it [01:25, 10.54s/it]
9it [01:35, 10.51s/it]
10it [01:46, 10.59s/it]
11it [01:57, 10.62s/it]
12it [02:07, 10.64s/it]
13it [02:18, 10.68s/it]
14it [02:29, 10.71s/it]
15it [02:40, 10.73s/it]
16it [02:50, 10.71s/it]
17it [03:01, 10.74s/it]
18it [03:12, 10.75s/it]
19it [03:23, 10.80s/it]
20it [03:33, 10.72s/it]
21it [03:44, 10.67s/it]
22it [03:54, 10.67s/it]
23it [04:05, 10.67s/it]
24it [04:16, 10.66s/it]
25it [04:26, 10.59s/it]
26it [04:37, 10.63s/it]
27it [04:48, 10.73s/it]
28it [04:59, 10.80s/it]
29it [05:10, 10.79s/it]
30it [05:20, 10.78s/it]
31it [05:31, 10.71s/it]
32it [05:42, 10.72s/it]
33it [05:52, 10.69s/it]
34it [06:03, 10.67s/it]
35it [06:14, 10.66s/it]
36it [06:24, 10.65s/it]
37it [06:35, 10.59s/it]
38it [06:45, 10.55s/it]
39it [06:56, 10.55s/it]
40it [07:06, 10.51s/it]
41it [07:17, 10.54s/it]
42it [07:27, 10.52s/it]
43it [07:38, 10.54s/it]
44it [07:48, 10.61s/it]
45it [07:59, 10.64s/it]
46it [08:10, 10.64s/it]
47it [08:20, 10.62s/it]
48it [08:31, 10.63s/it]
49it [08:42, 10.63s/it]
50it [08:52, 10.64s/it]
51it [09:03, 10.64s/it]
52it [09:14, 10.62s/it]
53it [09:24, 10.60s/it]
54it [09:35, 10.57s/it]
55it [09:45, 10.51s/it]
56it [09:55, 10.45s/it]
57it [10:06, 10.42s/it]
58it [10:16, 10.42s/it]
59it [10:27, 10.45s/it]
60it [10:37, 10.45s/it]
61it [10:48, 10.50s/it]
62it [10:58, 10.49s/it]
63it [11:09, 10.52s/it]
64it [11:19, 10.53s/it]
65it [11:30, 10.50s/it]
66it [11:40, 10.50s/it]
67it [11:51, 10.51s/it]
68it [12:01, 10.55s/it]
69it [12:12, 10.55s/it]
70it [12:23, 10.61s/it]
71it [12:33, 10.59s/it]
72it [12:44, 10.56s/it]
73it [12:54, 10.55s/it]
74it [13:05, 10.51s/it]
75it [13:15, 10.50s/it]
76it [13:26, 10.52s/it]
77it [13:36, 10.55s/it]
78it [13:47, 10.57s/it]
79it [13:57, 10.54s/it]
80it [14:08, 10.51s/it]
81it [14:18, 10.50s/it]
82it [14:29, 10.51s/it]
83it [14:39, 10.54s/it]
84it [14:50, 10.62s/it]
85it [15:01, 10.64s/it]
86it [15:12, 10.71s/it]
87it [15:23, 10.75s/it]
88it [15:33, 10.77s/it]
89it [15:44, 10.83s/it]
90it [15:55, 10.85s/it]
91it [16:06, 10.82s/it]
92it [16:17, 10.79s/it]
93it [16:28, 10.77s/it]
94it [16:38, 10.77s/it]
95it [16:49, 10.80s/it]
96it [17:00, 10.80s/it]
97it [17:11, 10.91s/it]
98it [17:22, 10.87s/it]
99it [17:33, 10.84s/it]
100it [17:43, 10.79s/it]
101it [17:54, 10.79s/it]
102it [18:05, 10.80s/it]
103it [18:16, 10.82s/it]
104it [18:27, 10.84s/it]
105it [18:38, 10.84s/it]
106it [18:49, 10.86s/it]
107it [18:59, 10.86s/it]
108it [19:10, 10.83s/it]
109it [19:21, 10.81s/it]
110it [19:32, 10.79s/it]
111it [19:42, 10.77s/it]
112it [19:53, 10.79s/it]
113it [20:04, 10.82s/it]
114it [20:15, 10.81s/it]
115it [20:26, 10.78s/it]
116it [20:36, 10.75s/it]
117it [20:47, 10.86s/it]
118it [20:58, 10.86s/it]
119it [21:09, 10.88s/it]
120it [21:20, 10.89s/it]
121it [21:31, 10.90s/it]
122it [21:42, 10.86s/it]
123it [21:53, 10.85s/it]
124it [22:03, 10.82s/it]
125it [22:14, 10.80s/it]
126it [22:25, 10.76s/it]
127it [22:36, 10.79s/it]
128it [22:46, 10.77s/it]
129it [22:57, 10.71s/it]
130it [23:08, 10.72s/it]
131it [23:18, 10.72s/it]
132it [23:29, 10.74s/it]
133it [23:40, 10.75s/it]
134it [23:51, 10.74s/it]
135it [24:01, 10.74s/it]
136it [24:12, 10.75s/it]
137it [24:23, 10.77s/it]
138it [24:34, 10.81s/it]
139it [24:45, 10.92s/it]
140it [24:56, 10.92s/it]
141it [25:07, 10.81s/it]
142it [25:17, 10.79s/it]
143it [25:28, 10.77s/it]
144it [25:39, 10.80s/it]
145it [25:50, 10.82s/it]
146it [26:01, 10.82s/it]
147it [26:12, 10.85s/it]
148it [26:23, 10.90s/it]
149it [26:33, 10.91s/it]
150it [26:44, 10.90s/it]
151it [26:55, 10.88s/it]
152it [27:06, 10.81s/it]
153it [27:16, 10.75s/it]
154it [27:27, 10.71s/it]
155it [27:37, 10.63s/it]
156it [27:48, 10.64s/it]
157it [27:59, 10.59s/it]
158it [28:09, 10.59s/it]
159it [28:20, 10.63s/it]
160it [28:31, 10.68s/it]
161it [28:42, 10.79s/it]
162it [28:53, 10.82s/it]
163it [29:03, 10.77s/it]
164it [29:14, 10.75s/it]
165it [29:25, 10.78s/it]
166it [29:36, 10.77s/it]
167it [29:46, 10.77s/it]
168it [29:57, 10.75s/it]
169it [30:08, 10.76s/it]
170it [30:19, 10.85s/it]
171it [30:30, 10.89s/it]
172it [30:41, 10.92s/it]
173it [30:52, 10.97s/it]
174it [31:03, 11.02s/it]
175it [31:14, 11.00s/it]
176it [31:25, 11.03s/it]
177it [31:36, 10.99s/it]
178it [31:47, 11.02s/it]
179it [31:58, 11.01s/it]
180it [32:09, 11.07s/it]
181it [32:21, 11.16s/it]
182it [32:32, 11.19s/it]
183it [32:43, 11.23s/it]
184it [32:54, 11.18s/it]
185it [33:05, 11.15s/it]
186it [33:17, 11.16s/it]
187it [33:28, 11.17s/it]
188it [33:39, 11.17s/it]
189it [33:50, 11.20s/it]
190it [34:01, 11.18s/it]
191it [34:13, 11.18s/it]
192it [34:24, 11.23s/it]
193it [34:35, 11.23s/it]
194it [34:46, 11.22s/it]
195it [34:58, 11.23s/it]
196it [35:09, 11.22s/it]
197it [35:20, 11.27s/it]
198it [35:31, 11.23s/it]
199it [35:42, 11.19s/it]
200it [35:54, 11.25s/it]
201it [36:05, 11.27s/it]
202it [36:16, 11.27s/it]
203it [36:28, 11.26s/it]
204it [36:39, 11.27s/it]
205it [36:50, 11.27s/it]
206it [37:01, 11.25s/it]
207it [37:13, 11.24s/it]
208it [37:24, 11.24s/it]
209it [37:35, 11.24s/it]
210it [37:47, 11.29s/it]
211it [37:58, 11.32s/it]
212it [38:09, 11.32s/it]
213it [38:21, 11.44s/it]
214it [38:32, 11.46s/it]
215it [38:44, 11.46s/it]
216it [38:55, 11.45s/it]
217it [39:07, 11.44s/it]
218it [39:18, 11.51s/it]
219it [39:30, 11.47s/it]
220it [39:41, 11.49s/it]
221it [39:53, 11.47s/it]
222it [40:04, 11.45s/it]
223it [40:16, 11.45s/it]
224it [40:27, 11.44s/it]
225it [40:38, 11.42s/it]
226it [40:50, 11.40s/it]
227it [41:01, 11.36s/it]
228it [41:12, 11.35s/it]
229it [41:24, 11.32s/it]
230it [41:35, 11.31s/it]
231it [41:46, 11.36s/it]
232it [41:58, 11.32s/it]
233it [42:09, 11.33s/it]
234it [42:20, 11.37s/it]
235it [42:32, 11.37s/it]
236it [42:43, 11.37s/it]
237it [42:54, 11.34s/it]
238it [43:06, 11.36s/it]
239it [43:17, 11.40s/it]
240it [43:29, 11.40s/it]
241it [43:40, 11.41s/it]
242it [43:52, 11.43s/it]
243it [44:03, 11.43s/it]
244it [44:14, 11.42s/it]
245it [44:26, 11.41s/it]
246it [44:37, 11.39s/it]
247it [44:49, 11.36s/it]
248it [45:00, 11.33s/it]
249it [45:11, 11.35s/it]
250it [45:22, 11.30s/it]
251it [45:34, 11.26s/it]
252it [45:45, 11.22s/it]
253it [45:56, 11.25s/it]
254it [46:07, 11.29s/it]
255it [46:19, 11.30s/it]
256it [46:30, 11.31s/it]
257it [46:41, 11.32s/it]
258it [46:53, 11.32s/it]
259it [47:04, 11.33s/it]
260it [47:15, 11.34s/it]
261it [47:27, 11.32s/it]
262it [47:38, 11.31s/it]
263it [47:49, 11.31s/it]
264it [48:01, 11.34s/it]
265it [48:12, 11.33s/it]
266it [48:23, 11.30s/it]
267it [48:34, 11.29s/it]
268it [48:46, 11.28s/it]
269it [48:57, 11.30s/it]
270it [49:08, 11.31s/it]
271it [49:20, 11.32s/it]
272it [49:31, 11.31s/it]
273it [49:42, 11.33s/it]
274it [49:54, 11.33s/it]
275it [50:05, 11.33s/it]
276it [50:16, 11.34s/it]
277it [50:28, 11.29s/it]
278it [50:39, 11.23s/it]
279it [50:50, 11.19s/it]
280it [51:01, 11.22s/it]
281it [51:12, 11.21s/it]
282it [51:23, 11.20s/it]
283it [51:35, 11.21s/it]
284it [51:46, 11.25s/it]
285it [51:57, 11.24s/it]
286it [52:09, 11.27s/it]
287it [52:20, 11.25s/it]
288it [52:31, 11.25s/it]
289it [52:42, 11.24s/it]
290it [52:54, 11.27s/it]
291it [53:05, 11.26s/it]
292it [53:16, 11.23s/it]
293it [53:27, 11.24s/it]
294it [53:38, 11.24s/it]
295it [53:50, 11.23s/it]
296it [54:01, 11.24s/it]
297it [54:12, 11.26s/it]
298it [54:24, 11.26s/it]
299it [54:35, 11.28s/it]
300it [54:46, 11.27s/it]
301it [54:57, 11.27s/it]
302it [55:09, 11.24s/it]
303it [55:20, 11.20s/it]
304it [55:31, 11.20s/it]
305it [55:42, 11.22s/it]
306it [55:53, 11.24s/it]
307it [56:04, 11.18s/it]
308it [56:16, 11.19s/it]
309it [56:27, 11.16s/it]
310it [56:38, 11.17s/it]
311it [56:49, 11.22s/it]
312it [57:00, 11.22s/it]
313it [57:12, 11.25s/it]
314it [57:23, 11.23s/it]
315it [57:34, 11.26s/it]
316it [57:46, 11.26s/it]
317it [57:57, 11.22s/it]
318it [58:08, 11.17s/it]
319it [58:19, 11.13s/it]
320it [58:30, 11.12s/it]
321it [58:41, 11.11s/it]
322it [58:52, 11.12s/it]
323it [59:03, 11.09s/it]
324it [59:14, 11.05s/it]
325it [59:25, 11.06s/it]
326it [59:36, 11.04s/it]
327it [59:47, 11.00s/it]
328it [59:58, 10.97s/it]
329it [1:00:09, 10.94s/it]
330it [1:00:20, 10.95s/it]
331it [1:00:31, 11.01s/it]
332it [1:00:42, 11.05s/it]
333it [1:00:53, 11.09s/it]
334it [1:01:04, 11.11s/it]
335it [1:01:16, 11.09s/it]
336it [1:01:27, 11.12s/it]
337it [1:01:38, 11.13s/it]
338it [1:01:49, 11.11s/it]
339it [1:02:00, 11.08s/it]
340it [1:02:11, 11.05s/it]
341it [1:02:22, 11.07s/it]
342it [1:02:33, 11.11s/it]
343it [1:02:44, 11.11s/it]
344it [1:02:55, 11.05s/it]
345it [1:03:06, 11.00s/it]
346it [1:03:17, 11.04s/it]
347it [1:03:28, 11.06s/it]
348it [1:03:39, 11.08s/it]
349it [1:03:50, 11.06s/it]
350it [1:04:01, 11.00s/it]
351it [1:04:12, 10.94s/it]
352it [1:04:23, 10.91s/it]
353it [1:04:34, 10.97s/it]
354it [1:04:45, 10.98s/it]
355it [1:04:56, 10.96s/it]
356it [1:05:07, 10.93s/it]
357it [1:05:18, 10.91s/it]
358it [1:05:29, 10.87s/it]
359it [1:05:40, 10.94s/it]
360it [1:05:51, 10.98s/it]
361it [1:06:02, 10.98s/it]
362it [1:06:13, 10.96s/it]
363it [1:06:24, 10.96s/it]
364it [1:06:34, 10.92s/it]
365it [1:06:45, 10.95s/it]
366it [1:06:56, 10.95s/it]
367it [1:07:07, 10.97s/it]
368it [1:07:19, 11.07s/it]
369it [1:07:30, 11.10s/it]
370it [1:07:41, 11.14s/it]
371it [1:07:52, 11.16s/it]
372it [1:08:04, 11.18s/it]
373it [1:08:14, 11.11s/it]
374it [1:08:25, 11.08s/it]
375it [1:08:37, 11.07s/it]
376it [1:08:48, 11.05s/it]
377it [1:08:59, 11.10s/it]
378it [1:09:10, 11.07s/it]
379it [1:09:21, 11.12s/it]
380it [1:09:32, 11.17s/it]
381it [1:09:43, 11.16s/it]
382it [1:09:55, 11.20s/it]
383it [1:10:06, 11.25s/it]
384it [1:10:17, 11.26s/it]
385it [1:10:28, 11.22s/it]
386it [1:10:40, 11.18s/it]
387it [1:10:51, 11.23s/it]
388it [1:11:02, 11.20s/it]
389it [1:11:13, 11.17s/it]
390it [1:11:24, 11.18s/it]
391it [1:11:36, 11.21s/it]
392it [1:11:47, 11.20s/it]
393it [1:11:58, 11.22s/it]
394it [1:12:09, 11.25s/it]
395it [1:12:21, 11.25s/it]
396it [1:12:32, 11.29s/it]
397it [1:12:43, 11.31s/it]
398it [1:12:55, 11.28s/it]
399it [1:13:06, 11.24s/it]
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974it [3:05:53, 11.25s/it]
975it [3:06:03, 10.92s/it]
976it [3:06:14, 10.85s/it]
977it [3:06:24, 10.62s/it]
978it [3:06:35, 10.71s/it]
979it [3:06:47, 11.16s/it]
980it [3:06:59, 11.44s/it]
981it [3:07:11, 11.64s/it]
982it [3:07:23, 11.79s/it]
983it [3:07:35, 11.90s/it]
984it [3:07:48, 11.98s/it]
985it [3:07:59, 11.90s/it]
986it [3:08:11, 11.77s/it]
987it [3:08:23, 11.86s/it]
988it [3:08:34, 11.52s/it]
989it [3:08:46, 11.65s/it]
990it [3:08:58, 11.79s/it]
991it [3:09:10, 11.89s/it]
992it [3:09:22, 11.97s/it]
993it [3:09:34, 11.97s/it]
994it [3:09:46, 12.00s/it]
995it [3:09:58, 11.99s/it]
996it [3:10:09, 11.85s/it]
997it [3:10:20, 11.34s/it]
998it [3:10:30, 11.16s/it]
999it [3:10:42, 11.33s/it]
1000it [3:10:53, 11.30s/it]
1000it [3:10:53, 11.45s/it]
Error counts:
linear_id: 0
linear_inchikey: 0
linear_scaffold: 0
linear_mwt: 0
linear_clogp: 0
linear_tpsa: 0
⏰ Completed process in 3:28:09.333015
0it [00:00, ?it/s]
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792it [1:53:56, 8.71s/it]
793it [1:54:04, 8.64s/it]
794it [1:54:13, 8.52s/it]
795it [1:54:21, 8.44s/it]
796it [1:54:29, 8.39s/it]
797it [1:54:37, 8.33s/it]
798it [1:54:46, 8.31s/it]
799it [1:54:54, 8.29s/it]
800it [1:55:02, 8.28s/it]
801it [1:55:10, 8.26s/it]
802it [1:55:19, 8.27s/it]
803it [1:55:27, 8.27s/it]
804it [1:55:35, 8.25s/it]
805it [1:55:43, 8.24s/it]
806it [1:55:52, 8.23s/it]
807it [1:56:00, 8.24s/it]
808it [1:56:08, 8.24s/it]
809it [1:56:16, 8.22s/it]
810it [1:56:24, 8.22s/it]
811it [1:56:33, 8.23s/it]
812it [1:56:41, 8.23s/it]
813it [1:56:49, 8.23s/it]
814it [1:56:57, 8.23s/it]
815it [1:57:06, 8.23s/it]
816it [1:57:14, 8.23s/it]
817it [1:57:22, 8.23s/it]
818it [1:57:30, 8.24s/it]
819it [1:57:39, 8.24s/it]
820it [1:57:47, 8.25s/it]
821it [1:57:55, 8.26s/it]
822it [1:58:03, 8.25s/it]
823it [1:58:12, 8.24s/it]
824it [1:58:20, 8.23s/it]
825it [1:58:28, 8.23s/it]
826it [1:58:36, 8.24s/it]
827it [1:58:44, 8.24s/it]
828it [1:58:53, 8.22s/it]
829it [1:59:01, 8.22s/it]
830it [1:59:09, 8.21s/it]
831it [1:59:17, 8.20s/it]
832it [1:59:25, 8.19s/it]
833it [1:59:34, 8.20s/it]
834it [1:59:42, 8.20s/it]
835it [1:59:50, 8.19s/it]
836it [1:59:58, 8.18s/it]
837it [2:00:06, 8.18s/it]
838it [2:00:15, 8.19s/it]
839it [2:00:23, 8.18s/it]
840it [2:00:31, 8.18s/it]
841it [2:00:39, 8.17s/it]
842it [2:00:47, 8.18s/it]
843it [2:00:55, 8.17s/it]
844it [2:01:04, 8.15s/it]
845it [2:01:12, 8.15s/it]
846it [2:01:20, 8.15s/it]
847it [2:01:28, 8.17s/it]
848it [2:01:36, 8.19s/it]
849it [2:01:44, 8.19s/it]
850it [2:01:53, 8.21s/it]
851it [2:02:01, 8.21s/it]
852it [2:02:09, 8.18s/it]
853it [2:02:17, 8.20s/it]
854it [2:02:25, 8.20s/it]
855it [2:02:34, 8.20s/it]
856it [2:02:42, 8.20s/it]
857it [2:02:50, 8.20s/it]
858it [2:02:58, 8.20s/it]
859it [2:03:07, 8.21s/it]
860it [2:03:15, 8.22s/it]
861it [2:03:23, 8.20s/it]
862it [2:03:31, 8.20s/it]
863it [2:03:39, 8.19s/it]
864it [2:03:47, 8.19s/it]
865it [2:03:56, 8.19s/it]
866it [2:04:04, 8.20s/it]
867it [2:04:12, 8.20s/it]
868it [2:04:20, 8.20s/it]
869it [2:04:28, 8.21s/it]
870it [2:04:37, 8.21s/it]
871it [2:04:45, 8.18s/it]
872it [2:04:53, 8.18s/it]
873it [2:05:01, 8.17s/it]
874it [2:05:09, 8.18s/it]
875it [2:05:17, 8.17s/it]
876it [2:05:26, 8.16s/it]
877it [2:05:34, 8.16s/it]
878it [2:05:42, 8.16s/it]
879it [2:05:50, 8.17s/it]
880it [2:05:58, 8.18s/it]
881it [2:06:06, 8.17s/it]
882it [2:06:15, 8.16s/it]
883it [2:06:23, 8.17s/it]
884it [2:06:31, 8.18s/it]
885it [2:06:39, 8.17s/it]
886it [2:06:47, 8.16s/it]
887it [2:06:55, 8.15s/it]
888it [2:07:04, 8.15s/it]
889it [2:07:12, 8.14s/it]
890it [2:07:20, 8.14s/it]
891it [2:07:28, 8.14s/it]
892it [2:07:36, 8.15s/it]
893it [2:07:44, 8.15s/it]
894it [2:07:52, 8.15s/it]
895it [2:08:01, 8.15s/it]
896it [2:08:09, 8.14s/it]
897it [2:08:17, 8.15s/it]
898it [2:08:25, 8.15s/it]
899it [2:08:33, 8.13s/it]
900it [2:08:41, 8.14s/it]
901it [2:08:49, 8.14s/it]
902it [2:08:58, 8.15s/it]
903it [2:09:06, 8.14s/it]
904it [2:09:14, 8.15s/it]
905it [2:09:22, 8.15s/it]
906it [2:09:30, 8.14s/it]
907it [2:09:38, 8.14s/it]
908it [2:09:46, 8.13s/it]
909it [2:09:55, 8.13s/it]
910it [2:10:03, 8.11s/it]
911it [2:10:11, 8.12s/it]
912it [2:10:19, 8.13s/it]
913it [2:10:27, 8.14s/it]
914it [2:10:35, 8.14s/it]
915it [2:10:43, 8.14s/it]
916it [2:10:51, 8.14s/it]
917it [2:11:00, 8.14s/it]
918it [2:11:08, 8.13s/it]
919it [2:11:16, 8.13s/it]
920it [2:11:24, 8.13s/it]
921it [2:11:32, 8.13s/it]
922it [2:11:40, 8.13s/it]
923it [2:11:48, 8.13s/it]
924it [2:11:57, 8.14s/it]
925it [2:12:05, 8.15s/it]
926it [2:12:13, 8.15s/it]
927it [2:12:21, 8.13s/it]
928it [2:12:29, 8.13s/it]
929it [2:12:37, 8.14s/it]
930it [2:12:45, 8.14s/it]
931it [2:12:54, 8.15s/it]
932it [2:13:02, 8.15s/it]
933it [2:13:10, 8.15s/it]
934it [2:13:18, 8.15s/it]
935it [2:13:26, 8.14s/it]
936it [2:13:34, 8.14s/it]
937it [2:13:42, 8.13s/it]
938it [2:13:50, 8.12s/it]
939it [2:13:59, 8.12s/it]
940it [2:14:07, 8.13s/it]
941it [2:14:15, 8.13s/it]
942it [2:14:23, 8.13s/it]
943it [2:14:31, 8.13s/it]
944it [2:14:39, 8.13s/it]
945it [2:14:47, 8.12s/it]
946it [2:14:55, 8.13s/it]
947it [2:15:04, 8.12s/it]
948it [2:15:12, 8.11s/it]
949it [2:15:20, 8.12s/it]
950it [2:15:28, 8.16s/it]
951it [2:15:36, 8.21s/it]
952it [2:15:45, 8.20s/it]
953it [2:15:53, 8.18s/it]
954it [2:16:01, 8.16s/it]
955it [2:16:09, 8.15s/it]
956it [2:16:17, 8.14s/it]
957it [2:16:25, 8.12s/it]
958it [2:16:33, 8.12s/it]
959it [2:16:41, 8.13s/it]
960it [2:16:50, 8.13s/it]
961it [2:16:58, 8.14s/it]
962it [2:17:06, 8.14s/it]
963it [2:17:14, 8.14s/it]
964it [2:17:22, 8.14s/it]
965it [2:17:30, 8.14s/it]
966it [2:17:38, 8.13s/it]
967it [2:17:47, 8.13s/it]
968it [2:17:55, 8.12s/it]
969it [2:18:03, 8.13s/it]
970it [2:18:11, 8.13s/it]
971it [2:18:19, 8.14s/it]
972it [2:18:27, 8.14s/it]
973it [2:18:35, 8.14s/it]
974it [2:18:44, 8.15s/it]
975it [2:18:52, 8.15s/it]
976it [2:19:00, 8.16s/it]
977it [2:19:08, 8.16s/it]
978it [2:19:16, 8.14s/it]
979it [2:19:24, 8.15s/it]
980it [2:19:32, 8.16s/it]
981it [2:19:41, 8.17s/it]
982it [2:19:49, 8.17s/it]
983it [2:19:57, 8.16s/it]
984it [2:20:05, 8.16s/it]
985it [2:20:13, 8.15s/it]
986it [2:20:21, 8.16s/it]
987it [2:20:30, 8.15s/it]
988it [2:20:38, 8.14s/it]
989it [2:20:46, 8.13s/it]
990it [2:20:54, 8.13s/it]
991it [2:21:02, 8.13s/it]
992it [2:21:10, 8.14s/it]
993it [2:21:18, 8.12s/it]
994it [2:21:26, 8.12s/it]
995it [2:21:35, 8.11s/it]
996it [2:21:43, 8.12s/it]
997it [2:21:51, 8.13s/it]
998it [2:21:59, 8.13s/it]
999it [2:22:07, 8.14s/it]
1000it [2:22:15, 8.15s/it]
1000it [2:22:15, 8.54s/it]
Error counts:
cysteine_to_N_cyclization: 0
⏰ Completed process in 5:50:25.759005
0it [00:00, ?it/s]
1it [00:10, 10.59s/it]
2it [00:21, 10.51s/it]
3it [00:31, 10.44s/it]
4it [00:41, 10.47s/it]
5it [00:52, 10.46s/it]
6it [01:02, 10.49s/it]
7it [01:13, 10.50s/it]
8it [01:23, 10.48s/it]
9it [01:34, 10.49s/it]
10it [01:44, 10.50s/it]
11it [01:55, 10.49s/it]
12it [02:05, 10.48s/it]
13it [02:16, 10.46s/it]
14it [02:26, 10.47s/it]
15it [02:37, 10.49s/it]
16it [02:47, 10.48s/it]
17it [02:58, 10.47s/it]
18it [03:08, 10.47s/it]
19it [03:19, 10.46s/it]
20it [03:29, 10.45s/it]
21it [03:39, 10.45s/it]
22it [03:50, 10.45s/it]
23it [04:00, 10.46s/it]
24it [04:11, 10.45s/it]
25it [04:21, 10.45s/it]
26it [04:32, 10.49s/it]
27it [04:42, 10.49s/it]
28it [04:53, 10.51s/it]
29it [05:03, 10.50s/it]
30it [05:14, 10.49s/it]
31it [05:24, 10.48s/it]
32it [05:35, 10.51s/it]
33it [05:45, 10.48s/it]
34it [05:56, 10.47s/it]
35it [06:06, 10.46s/it]
36it [06:17, 10.46s/it]
37it [06:27, 10.46s/it]
38it [06:38, 10.45s/it]
39it [06:48, 10.44s/it]
40it [06:58, 10.45s/it]
41it [07:09, 10.44s/it]
42it [07:19, 10.43s/it]
43it [07:30, 10.42s/it]
44it [07:40, 10.39s/it]
45it [07:50, 10.41s/it]
46it [08:01, 10.42s/it]
47it [08:11, 10.43s/it]
48it [08:22, 10.42s/it]
49it [08:32, 10.42s/it]
50it [08:43, 10.42s/it]
51it [08:53, 10.45s/it]
52it [09:03, 10.44s/it]
53it [09:14, 10.44s/it]
54it [09:24, 10.46s/it]
55it [09:35, 10.43s/it]
56it [09:45, 10.43s/it]
57it [09:56, 10.46s/it]
58it [10:06, 10.47s/it]
59it [10:17, 10.47s/it]
60it [10:27, 10.48s/it]
61it [10:38, 10.49s/it]
62it [10:48, 10.47s/it]
63it [10:59, 10.45s/it]
64it [11:09, 10.44s/it]
65it [11:19, 10.46s/it]
66it [11:30, 10.44s/it]
67it [11:40, 10.45s/it]
68it [11:51, 10.47s/it]
69it [12:01, 10.45s/it]
70it [12:12, 10.47s/it]
71it [12:22, 10.46s/it]
72it [12:33, 10.45s/it]
73it [12:43, 10.45s/it]
74it [12:53, 10.43s/it]
75it [13:04, 10.44s/it]
76it [13:14, 10.46s/it]
77it [13:25, 10.46s/it]
78it [13:35, 10.46s/it]
79it [13:46, 10.45s/it]
80it [13:56, 10.44s/it]
81it [14:07, 10.43s/it]
82it [14:17, 10.44s/it]
83it [14:27, 10.42s/it]
84it [14:38, 10.43s/it]
85it [14:48, 10.44s/it]
86it [14:59, 10.42s/it]
87it [15:09, 10.44s/it]
88it [15:20, 10.45s/it]
89it [15:30, 10.48s/it]
90it [15:41, 10.50s/it]
91it [15:51, 10.51s/it]
92it [16:02, 10.50s/it]
93it [16:12, 10.52s/it]
94it [16:23, 10.51s/it]
95it [16:33, 10.53s/it]
96it [16:44, 10.51s/it]
97it [16:54, 10.48s/it]
98it [17:05, 10.48s/it]
99it [17:15, 10.47s/it]
100it [17:26, 10.46s/it]
101it [17:36, 10.46s/it]
102it [17:47, 10.44s/it]
103it [17:57, 10.46s/it]
104it [18:07, 10.45s/it]
105it [18:18, 10.45s/it]
106it [18:28, 10.46s/it]
107it [18:39, 10.47s/it]
108it [18:49, 10.48s/it]
109it [19:00, 10.48s/it]
110it [19:10, 10.46s/it]
111it [19:21, 10.44s/it]
112it [19:31, 10.44s/it]
113it [19:42, 10.47s/it]
114it [19:52, 10.47s/it]
115it [20:03, 10.46s/it]
116it [20:13, 10.47s/it]
117it [20:24, 10.48s/it]
118it [20:34, 10.46s/it]
119it [20:45, 10.49s/it]
120it [20:55, 10.49s/it]
121it [21:05, 10.46s/it]
122it [21:16, 10.46s/it]
123it [21:26, 10.46s/it]
124it [21:37, 10.45s/it]
125it [21:47, 10.48s/it]
126it [21:58, 10.46s/it]
127it [22:08, 10.46s/it]
128it [22:19, 10.48s/it]
129it [22:29, 10.46s/it]
130it [22:40, 10.49s/it]
131it [22:50, 10.51s/it]
132it [23:01, 10.51s/it]
133it [23:11, 10.52s/it]
134it [23:22, 10.50s/it]
135it [23:32, 10.49s/it]
136it [23:43, 10.48s/it]
137it [23:53, 10.47s/it]
138it [24:04, 10.48s/it]
139it [24:14, 10.48s/it]
140it [24:25, 10.50s/it]
141it [24:35, 10.47s/it]
142it [24:46, 10.48s/it]
143it [24:56, 10.48s/it]
144it [25:07, 10.50s/it]
145it [25:17, 10.51s/it]
146it [25:28, 10.48s/it]
147it [25:38, 10.49s/it]
148it [25:49, 10.51s/it]
149it [25:59, 10.49s/it]
150it [26:10, 10.52s/it]
151it [26:20, 10.52s/it]
152it [26:31, 10.49s/it]
153it [26:41, 10.50s/it]
154it [26:52, 10.49s/it]
155it [27:02, 10.49s/it]
156it [27:12, 10.46s/it]
157it [27:23, 10.46s/it]
158it [27:33, 10.48s/it]
159it [27:44, 10.45s/it]
160it [27:54, 10.47s/it]
161it [28:05, 10.48s/it]
162it [28:15, 10.47s/it]
163it [28:26, 10.48s/it]
164it [28:36, 10.48s/it]
165it [28:47, 10.50s/it]
166it [28:57, 10.55s/it]
167it [29:08, 10.56s/it]
168it [29:19, 10.56s/it]
169it [29:29, 10.56s/it]
170it [29:40, 10.60s/it]
171it [29:51, 10.63s/it]
172it [30:01, 10.64s/it]
173it [30:12, 10.59s/it]
174it [30:22, 10.60s/it]
175it [30:33, 10.60s/it]
176it [30:44, 10.65s/it]
177it [30:54, 10.64s/it]
178it [31:05, 10.66s/it]
179it [31:16, 10.62s/it]
180it [31:26, 10.61s/it]
181it [31:37, 10.62s/it]
182it [31:47, 10.58s/it]
183it [31:58, 10.61s/it]
184it [32:08, 10.60s/it]
185it [32:19, 10.57s/it]
186it [32:30, 10.59s/it]
187it [32:40, 10.58s/it]
188it [32:51, 10.57s/it]
189it [33:01, 10.58s/it]
190it [33:12, 10.57s/it]
191it [33:22, 10.56s/it]
192it [33:33, 10.58s/it]
193it [33:44, 10.55s/it]
194it [33:54, 10.54s/it]
195it [34:05, 10.56s/it]
196it [34:15, 10.54s/it]
197it [34:26, 10.54s/it]
198it [34:36, 10.55s/it]
199it [34:47, 10.52s/it]
200it [34:57, 10.55s/it]
201it [35:08, 10.55s/it]
202it [35:18, 10.55s/it]
203it [35:29, 10.54s/it]
204it [35:39, 10.51s/it]
205it [35:50, 10.50s/it]
206it [36:00, 10.47s/it]
207it [36:11, 10.47s/it]
208it [36:21, 10.46s/it]
209it [36:32, 10.48s/it]
210it [36:42, 10.49s/it]
211it [36:53, 10.52s/it]
212it [37:03, 10.51s/it]
213it [37:14, 10.52s/it]
214it [37:24, 10.52s/it]
215it [37:35, 10.50s/it]
216it [37:45, 10.54s/it]
217it [37:56, 10.53s/it]
218it [38:06, 10.51s/it]
219it [38:17, 10.49s/it]
220it [38:27, 10.51s/it]
221it [38:38, 10.52s/it]
222it [38:48, 10.52s/it]
223it [38:59, 10.51s/it]
224it [39:09, 10.50s/it]
225it [39:20, 10.50s/it]
226it [39:30, 10.50s/it]
227it [39:41, 10.51s/it]
228it [39:51, 10.51s/it]
229it [40:02, 10.50s/it]
230it [40:13, 10.66s/it]
231it [40:24, 10.78s/it]
232it [40:35, 10.84s/it]
233it [40:46, 10.89s/it]
234it [40:57, 10.91s/it]
235it [41:08, 10.99s/it]
236it [41:19, 10.96s/it]
237it [41:30, 10.91s/it]
238it [41:41, 10.96s/it]
239it [41:52, 11.01s/it]
240it [42:03, 11.06s/it]
241it [42:14, 11.08s/it]
242it [42:25, 11.07s/it]
243it [42:36, 11.06s/it]
244it [42:48, 11.10s/it]
245it [42:59, 11.08s/it]
246it [43:10, 11.08s/it]
247it [43:21, 11.09s/it]
248it [43:32, 11.12s/it]
249it [43:43, 11.08s/it]
250it [43:54, 11.05s/it]
251it [44:05, 10.97s/it]
252it [44:15, 10.86s/it]
253it [44:26, 10.80s/it]
254it [44:37, 10.76s/it]
255it [44:47, 10.74s/it]
256it [44:58, 10.74s/it]
257it [45:09, 10.73s/it]
258it [45:20, 10.72s/it]
259it [45:30, 10.68s/it]
260it [45:41, 10.69s/it]
261it [45:52, 10.69s/it]
262it [46:02, 10.67s/it]
263it [46:13, 10.68s/it]
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726it [2:09:46, 10.68s/it]
727it [2:09:57, 10.70s/it]
728it [2:10:07, 10.70s/it]
729it [2:10:18, 10.70s/it]
730it [2:10:29, 10.69s/it]
731it [2:10:39, 10.71s/it]
732it [2:10:50, 10.72s/it]
733it [2:11:01, 10.72s/it]
734it [2:11:12, 10.73s/it]
735it [2:11:22, 10.75s/it]
736it [2:11:33, 10.75s/it]
737it [2:11:44, 10.74s/it]
738it [2:11:55, 10.72s/it]
739it [2:12:05, 10.71s/it]
740it [2:12:16, 10.70s/it]
741it [2:12:27, 10.72s/it]
742it [2:12:38, 10.77s/it]
743it [2:12:49, 10.83s/it]
744it [2:13:00, 10.91s/it]
745it [2:13:11, 10.95s/it]
746it [2:13:22, 10.95s/it]
747it [2:13:33, 10.99s/it]
748it [2:13:44, 11.01s/it]
749it [2:13:55, 10.98s/it]
750it [2:14:06, 10.99s/it]
751it [2:14:17, 11.02s/it]
752it [2:14:28, 11.03s/it]
753it [2:14:39, 11.04s/it]
754it [2:14:50, 11.04s/it]
755it [2:15:01, 11.03s/it]
756it [2:15:12, 11.04s/it]
757it [2:15:23, 11.02s/it]
758it [2:15:34, 11.02s/it]
759it [2:15:45, 11.02s/it]
760it [2:15:56, 11.02s/it]
761it [2:16:07, 11.02s/it]
762it [2:16:18, 11.04s/it]
763it [2:16:29, 11.02s/it]
764it [2:16:40, 11.05s/it]
765it [2:16:51, 11.03s/it]
766it [2:17:02, 11.00s/it]
767it [2:17:13, 11.01s/it]
768it [2:17:24, 11.01s/it]
769it [2:17:35, 11.01s/it]
770it [2:17:46, 10.99s/it]
771it [2:17:57, 10.97s/it]
772it [2:18:08, 11.00s/it]
773it [2:18:19, 10.97s/it]
774it [2:18:30, 10.98s/it]
775it [2:18:41, 10.94s/it]
776it [2:18:52, 10.89s/it]
777it [2:19:03, 10.89s/it]
778it [2:19:13, 10.88s/it]
779it [2:19:24, 10.86s/it]
780it [2:19:35, 10.82s/it]
781it [2:19:46, 10.77s/it]
782it [2:19:56, 10.72s/it]
783it [2:20:07, 10.68s/it]
784it [2:20:17, 10.66s/it]
785it [2:20:28, 10.60s/it]
786it [2:20:38, 10.60s/it]
787it [2:20:49, 10.59s/it]
788it [2:21:00, 10.57s/it]
789it [2:21:10, 10.56s/it]
790it [2:21:21, 10.55s/it]
791it [2:21:31, 10.57s/it]
792it [2:21:42, 10.56s/it]
793it [2:21:52, 10.57s/it]
794it [2:22:03, 10.55s/it]
795it [2:22:13, 10.55s/it]
796it [2:22:24, 10.53s/it]
797it [2:22:34, 10.52s/it]
798it [2:22:45, 10.55s/it]
799it [2:22:56, 10.56s/it]
800it [2:23:06, 10.63s/it]
801it [2:23:17, 10.69s/it]
802it [2:23:28, 10.68s/it]
803it [2:23:39, 10.72s/it]
804it [2:23:49, 10.72s/it]
805it [2:24:00, 10.72s/it]
806it [2:24:11, 10.69s/it]
807it [2:24:21, 10.66s/it]
808it [2:24:32, 10.67s/it]
809it [2:24:43, 10.67s/it]
810it [2:24:53, 10.68s/it]
811it [2:25:04, 10.69s/it]
812it [2:25:15, 10.66s/it]
813it [2:25:25, 10.65s/it]
814it [2:25:36, 10.66s/it]
815it [2:25:47, 10.70s/it]
816it [2:25:58, 10.76s/it]
817it [2:26:09, 10.80s/it]
818it [2:26:19, 10.82s/it]
819it [2:26:30, 10.78s/it]
820it [2:26:41, 10.76s/it]
821it [2:26:52, 10.75s/it]
822it [2:27:02, 10.71s/it]
823it [2:27:13, 10.70s/it]
824it [2:27:24, 10.70s/it]
825it [2:27:34, 10.69s/it]
826it [2:27:45, 10.68s/it]
827it [2:27:56, 10.69s/it]
828it [2:28:06, 10.65s/it]
829it [2:28:17, 10.65s/it]
830it [2:28:27, 10.63s/it]
831it [2:28:38, 10.63s/it]
832it [2:28:49, 10.64s/it]
833it [2:28:59, 10.65s/it]
834it [2:29:10, 10.63s/it]
835it [2:29:21, 10.62s/it]
836it [2:29:31, 10.60s/it]
837it [2:29:42, 10.62s/it]
838it [2:29:52, 10.63s/it]
839it [2:30:03, 10.62s/it]
840it [2:30:14, 10.62s/it]
841it [2:30:24, 10.62s/it]
842it [2:30:35, 10.62s/it]
843it [2:30:46, 10.62s/it]
844it [2:30:56, 10.61s/it]
845it [2:31:07, 10.61s/it]
846it [2:31:17, 10.58s/it]
847it [2:31:28, 10.60s/it]
848it [2:31:38, 10.59s/it]
849it [2:31:49, 10.60s/it]
850it [2:32:00, 10.60s/it]
851it [2:32:10, 10.61s/it]
852it [2:32:21, 10.57s/it]
853it [2:32:31, 10.58s/it]
854it [2:32:42, 10.61s/it]
855it [2:32:53, 10.61s/it]
856it [2:33:03, 10.62s/it]
857it [2:33:14, 10.63s/it]
858it [2:33:25, 10.62s/it]
859it [2:33:35, 10.63s/it]
860it [2:33:46, 10.64s/it]
861it [2:33:56, 10.60s/it]
862it [2:34:07, 10.61s/it]
863it [2:34:18, 10.59s/it]
864it [2:34:28, 10.59s/it]
865it [2:34:39, 10.61s/it]
866it [2:34:49, 10.61s/it]
867it [2:35:00, 10.60s/it]
868it [2:35:11, 10.62s/it]
869it [2:35:21, 10.64s/it]
870it [2:35:32, 10.63s/it]
871it [2:35:43, 10.62s/it]
872it [2:35:53, 10.60s/it]
873it [2:36:04, 10.59s/it]
874it [2:36:14, 10.63s/it]
875it [2:36:25, 10.64s/it]
876it [2:36:36, 10.62s/it]
877it [2:36:46, 10.61s/it]
878it [2:36:57, 10.60s/it]
879it [2:37:07, 10.61s/it]
880it [2:37:18, 10.62s/it]
881it [2:37:29, 10.61s/it]
882it [2:37:39, 10.62s/it]
883it [2:37:50, 10.64s/it]
884it [2:38:01, 10.64s/it]
885it [2:38:11, 10.64s/it]
886it [2:38:22, 10.62s/it]
887it [2:38:32, 10.61s/it]
888it [2:38:43, 10.61s/it]
889it [2:38:54, 10.58s/it]
890it [2:39:04, 10.58s/it]
891it [2:39:15, 10.58s/it]
892it [2:39:25, 10.59s/it]
893it [2:39:36, 10.59s/it]
894it [2:39:47, 10.60s/it]
895it [2:39:57, 10.58s/it]
896it [2:40:08, 10.58s/it]
897it [2:40:18, 10.58s/it]
898it [2:40:29, 10.57s/it]
899it [2:40:39, 10.57s/it]
900it [2:40:50, 10.60s/it]
901it [2:41:01, 10.60s/it]
902it [2:41:11, 10.62s/it]
903it [2:41:22, 10.61s/it]
904it [2:41:32, 10.61s/it]
905it [2:41:43, 10.62s/it]
906it [2:41:54, 10.62s/it]
907it [2:42:04, 10.60s/it]
908it [2:42:15, 10.60s/it]
909it [2:42:26, 10.60s/it]
910it [2:42:36, 10.58s/it]
911it [2:42:47, 10.61s/it]
912it [2:42:57, 10.61s/it]
913it [2:43:08, 10.62s/it]
914it [2:43:19, 10.63s/it]
915it [2:43:29, 10.63s/it]
916it [2:43:40, 10.61s/it]
917it [2:43:50, 10.60s/it]
918it [2:44:01, 10.59s/it]
919it [2:44:12, 10.61s/it]
920it [2:44:22, 10.63s/it]
921it [2:44:33, 10.63s/it]
922it [2:44:44, 10.62s/it]
923it [2:44:54, 10.62s/it]
924it [2:45:05, 10.63s/it]
925it [2:45:16, 10.66s/it]
926it [2:45:26, 10.65s/it]
927it [2:45:37, 10.60s/it]
928it [2:45:47, 10.61s/it]
929it [2:45:58, 10.60s/it]
930it [2:46:08, 10.60s/it]
931it [2:46:19, 10.60s/it]
932it [2:46:30, 10.60s/it]
933it [2:46:40, 10.60s/it]
934it [2:46:51, 10.58s/it]
935it [2:47:01, 10.59s/it]
936it [2:47:12, 10.59s/it]
937it [2:47:23, 10.58s/it]
938it [2:47:33, 10.58s/it]
939it [2:47:44, 10.58s/it]
940it [2:47:54, 10.57s/it]
941it [2:48:05, 10.62s/it]
942it [2:48:16, 10.65s/it]
943it [2:48:26, 10.67s/it]
944it [2:48:37, 10.70s/it]
945it [2:48:48, 10.71s/it]
946it [2:48:59, 10.71s/it]
947it [2:49:09, 10.72s/it]
948it [2:49:20, 10.71s/it]
949it [2:49:31, 10.66s/it]
950it [2:49:41, 10.65s/it]
951it [2:49:52, 10.65s/it]
952it [2:50:02, 10.62s/it]
953it [2:50:13, 10.60s/it]
954it [2:50:24, 10.59s/it]
955it [2:50:34, 10.60s/it]
956it [2:50:45, 10.60s/it]
957it [2:50:55, 10.58s/it]
958it [2:51:06, 10.58s/it]
959it [2:51:17, 10.59s/it]
960it [2:51:27, 10.56s/it]
961it [2:51:38, 10.56s/it]
962it [2:51:48, 10.56s/it]
963it [2:51:59, 10.54s/it]
964it [2:52:09, 10.56s/it]
965it [2:52:20, 10.57s/it]
966it [2:52:30, 10.56s/it]
967it [2:52:41, 10.55s/it]
968it [2:52:51, 10.52s/it]
969it [2:53:02, 10.54s/it]
970it [2:53:12, 10.53s/it]
971it [2:53:23, 10.55s/it]
972it [2:53:34, 10.57s/it]
973it [2:53:44, 10.58s/it]
974it [2:53:55, 10.59s/it]
975it [2:54:05, 10.58s/it]
976it [2:54:16, 10.58s/it]
977it [2:54:27, 10.57s/it]
978it [2:54:37, 10.54s/it]
979it [2:54:48, 10.56s/it]
980it [2:54:58, 10.56s/it]
981it [2:55:09, 10.57s/it]
982it [2:55:19, 10.58s/it]
983it [2:55:30, 10.57s/it]
984it [2:55:41, 10.59s/it]
985it [2:55:51, 10.57s/it]
986it [2:56:02, 10.56s/it]
987it [2:56:12, 10.57s/it]
988it [2:56:23, 10.57s/it]
989it [2:56:33, 10.54s/it]
990it [2:56:44, 10.55s/it]
991it [2:56:54, 10.58s/it]
992it [2:57:05, 10.59s/it]
993it [2:57:16, 10.57s/it]
994it [2:57:26, 10.55s/it]
995it [2:57:37, 10.55s/it]
996it [2:57:47, 10.55s/it]
997it [2:57:58, 10.55s/it]
998it [2:58:08, 10.54s/it]
999it [2:58:19, 10.55s/it]
1000it [2:58:29, 10.55s/it]
1000it [2:58:29, 10.71s/it]
Error counts:
cyclic_id: 0
cyclic_inchikey: 0
cyclic_scaffold: 0
cyclic_mwt: 0
cyclic_clogp: 0
cyclic_tpsa: 0
⏰ Completed process in 8:48:56.654953
0it [00:00, ?it/s]
1it [00:00, 4.65it/s]
2it [00:00, 6.53it/s]
3it [00:00, 7.65it/s]
4it [00:00, 8.27it/s]
5it [00:00, 8.74it/s]
6it [00:00, 8.96it/s]
7it [00:00, 9.16it/s]
8it [00:00, 9.23it/s]
9it [00:01, 9.33it/s]
10it [00:01, 9.39it/s]
11it [00:01, 9.44it/s]
12it [00:01, 9.48it/s]
13it [00:01, 9.50it/s]
14it [00:01, 9.54it/s]
15it [00:01, 9.51it/s]
16it [00:01, 9.51it/s]
17it [00:01, 9.55it/s]
18it [00:02, 9.57it/s]
19it [00:02, 9.54it/s]
20it [00:02, 9.57it/s]
21it [00:02, 9.56it/s]
22it [00:02, 9.52it/s]
23it [00:02, 9.51it/s]
24it [00:02, 9.53it/s]
25it [00:02, 9.55it/s]
26it [00:02, 9.58it/s]
27it [00:02, 9.55it/s]
28it [00:03, 9.58it/s]
29it [00:03, 9.55it/s]
30it [00:03, 9.50it/s]
31it [00:03, 9.46it/s]
32it [00:03, 9.49it/s]
33it [00:03, 9.45it/s]
34it [00:03, 9.47it/s]
35it [00:03, 9.49it/s]
36it [00:03, 9.52it/s]
37it [00:03, 9.56it/s]
38it [00:04, 9.55it/s]
39it [00:04, 9.55it/s]
40it [00:04, 9.58it/s]
41it [00:04, 9.57it/s]
42it [00:04, 9.56it/s]
43it [00:04, 9.54it/s]
44it [00:04, 9.58it/s]
45it [00:04, 9.61it/s]
46it [00:04, 9.58it/s]
47it [00:05, 9.55it/s]
48it [00:05, 9.58it/s]
49it [00:05, 9.58it/s]
50it [00:05, 9.58it/s]
51it [00:05, 9.54it/s]
52it [00:05, 9.54it/s]
53it [00:05, 9.57it/s]
54it [00:05, 9.56it/s]
55it [00:05, 9.53it/s]
56it [00:05, 9.54it/s]
57it [00:06, 9.55it/s]
58it [00:06, 9.57it/s]
59it [00:06, 9.59it/s]
60it [00:06, 9.59it/s]
61it [00:06, 9.59it/s]
62it [00:06, 9.58it/s]
63it [00:06, 9.57it/s]
64it [00:06, 9.57it/s]
65it [00:06, 9.56it/s]
66it [00:07, 9.59it/s]
67it [00:07, 9.61it/s]
68it [00:07, 9.55it/s]
69it [00:07, 9.55it/s]
70it [00:07, 9.51it/s]
71it [00:07, 9.52it/s]
72it [00:07, 9.54it/s]
73it [00:07, 9.56it/s]
74it [00:07, 9.57it/s]
75it [00:07, 9.55it/s]
76it [00:08, 9.54it/s]
77it [00:08, 9.57it/s]
78it [00:08, 9.57it/s]
79it [00:08, 9.56it/s]
80it [00:08, 9.59it/s]
81it [00:08, 9.60it/s]
82it [00:08, 9.57it/s]
83it [00:08, 9.57it/s]
84it [00:08, 9.57it/s]
85it [00:09, 9.59it/s]
86it [00:09, 9.56it/s]
87it [00:09, 9.58it/s]
88it [00:09, 9.63it/s]
89it [00:09, 9.63it/s]
90it [00:09, 9.63it/s]
91it [00:09, 9.60it/s]
92it [00:09, 9.59it/s]
93it [00:09, 9.55it/s]
94it [00:09, 9.55it/s]
95it [00:10, 9.52it/s]
96it [00:10, 9.52it/s]
97it [00:10, 9.53it/s]
98it [00:10, 9.56it/s]
99it [00:10, 9.57it/s]
100it [00:10, 9.53it/s]
101it [00:10, 9.55it/s]
102it [00:10, 9.58it/s]
103it [00:10, 9.53it/s]
104it [00:11, 9.53it/s]
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106it [00:11, 9.56it/s]
107it [00:11, 9.56it/s]
108it [00:11, 9.50it/s]
109it [00:11, 9.50it/s]
110it [00:11, 9.53it/s]
111it [00:11, 9.51it/s]
112it [00:11, 9.52it/s]
113it [00:11, 9.55it/s]
114it [00:12, 9.55it/s]
115it [00:12, 9.53it/s]
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118it [00:12, 9.55it/s]
119it [00:12, 9.52it/s]
120it [00:12, 9.51it/s]
121it [00:12, 9.53it/s]
122it [00:12, 9.57it/s]
123it [00:12, 9.57it/s]
124it [00:13, 9.57it/s]
125it [00:13, 9.58it/s]
126it [00:13, 9.54it/s]
127it [00:13, 9.54it/s]
128it [00:13, 9.54it/s]
129it [00:13, 9.52it/s]
130it [00:13, 9.51it/s]
131it [00:13, 9.54it/s]
132it [00:13, 9.56it/s]
133it [00:14, 9.53it/s]
134it [00:14, 9.53it/s]
135it [00:14, 9.53it/s]
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137it [00:14, 9.52it/s]
138it [00:14, 9.50it/s]
139it [00:14, 9.50it/s]
140it [00:14, 9.47it/s]
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142it [00:14, 9.51it/s]
143it [00:15, 9.54it/s]
144it [00:15, 9.53it/s]
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146it [00:15, 9.48it/s]
147it [00:15, 9.54it/s]
148it [00:15, 9.49it/s]
149it [00:15, 9.50it/s]
150it [00:15, 9.52it/s]
151it [00:15, 9.51it/s]
152it [00:16, 9.53it/s]
153it [00:16, 9.53it/s]
154it [00:16, 9.54it/s]
155it [00:16, 9.52it/s]
156it [00:16, 9.52it/s]
157it [00:16, 9.52it/s]
158it [00:16, 9.54it/s]
159it [00:16, 9.54it/s]
160it [00:16, 9.49it/s]
161it [00:16, 9.50it/s]
162it [00:17, 9.53it/s]
163it [00:17, 9.57it/s]
164it [00:17, 9.58it/s]
165it [00:17, 9.54it/s]
166it [00:17, 9.55it/s]
167it [00:17, 9.55it/s]
168it [00:17, 9.48it/s]
169it [00:17, 9.53it/s]
170it [00:17, 9.51it/s]
171it [00:18, 9.49it/s]
172it [00:18, 9.49it/s]
173it [00:18, 9.52it/s]
174it [00:18, 9.51it/s]
175it [00:18, 9.54it/s]
176it [00:18, 9.53it/s]
177it [00:18, 9.55it/s]
178it [00:18, 9.54it/s]
179it [00:18, 9.54it/s]
180it [00:18, 9.59it/s]
181it [00:19, 9.55it/s]
182it [00:19, 9.54it/s]
183it [00:19, 9.56it/s]
184it [00:19, 9.53it/s]
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Split counts:
train: 674000
test: 164000
validation: 162000
⏰ Completed process in 8:50:43.211235
++ date
+ echo 'Sat 2 Nov 00:46:32 GMT 2024 :: 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.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-15000000-16000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/train
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/train
++ date
+ echo 'Sat 2 Nov 00:46:32 GMT 2024 :: Saving train...'
Sat 2 Nov 00:46:32 GMT 2024 :: Saving train...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.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 00:47:31 GMT 2024 :: 20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/test
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/test
++ date
+ echo 'Sat 2 Nov 00:47:31 GMT 2024 :: Saving test...'
Sat 2 Nov 00:47:31 GMT 2024 :: Saving test...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.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 00:47:56 GMT 2024 :: 20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/validation
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/validation
++ date
+ echo 'Sat 2 Nov 00:47:56 GMT 2024 :: Saving validation...'
Sat 2 Nov 00:47:56 GMT 2024 :: Saving validation...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.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 00:48:22 GMT 2024 :: 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz'
+ '[' -e 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz.success ']'
+ rm 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-15000000-16000000.csv.gz.success
+ set +x
Sat 2 Nov 00:48:22 GMT 2024 > Peptide generation complete
|