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Fri 1 Nov 15:53:45 GMT 2024 > Generating peptides on cn060
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 15:53:45 GMT 2024 > Running /camp/apps/eb/software/Anaconda3/2023.03/bin/python : Python 3.10.10
Fri 1 Nov 15:53:45 GMT 2024 > Using Conda from .
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Fri 1 Nov 15:53:45 GMT 2024 > Seed = 1; length = 10; max. number = 100000000; slice = 0 to 1000000; output dir. = 20241101_peptides_6-12x100M
Fri 1 Nov 15:53:45 GMT 2024 > There are 10240000000000 peptides of length 10; generating 100000000 (0.000976563 %)
Fri 1 Nov 15:53:45 GMT 2024 > Saving a slice to 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz...
+ schemist enumerate --seed 1 --max-length 10 --prefix GY --suffix CGSGSGS --number 9.76563e-06 --slice 0 1000000
+ schemist split --type random --train 0.7 --test 0.15 --column cysteine_to_N_cyclization --seed 1
+ gzip --best
+ schemist react --column SMILES --reaction cysteine_to_N_cyclization
+ schemist convert --column cysteine_to_N_cyclization --to id inchikey scaffold mwt clogp tpsa --prefix cyclic_ --options prefix=SCB-
+ tr ' ' ,
+ 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: ['0', '1000000']
seed: 1
prefix: GY
suffix: CGSGSGS
type: aa
d_aa_only: False
include_d_aa: False
func: <function _enum at 0x7f018eccb880>
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 0x7fdca2ff3240>
🚀 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 0x7f4a5df47240>
🚀 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 0x7fa6f694f9c0>
🚀 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 0x7f34f1f934c0>
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910it [15:13, 1.03s/it]
911it [15:14, 1.03s/it]
912it [15:15, 1.04s/it]
913it [15:16, 1.03s/it]
914it [15:17, 1.03s/it]
915it [15:18, 1.03s/it]
916it [15:19, 1.03s/it]
917it [15:20, 1.04s/it]
918it [15:21, 1.04s/it]
919it [15:22, 1.06s/it]
920it [15:23, 1.06s/it]
921it [15:24, 1.05s/it]
922it [15:25, 1.04s/it]
923it [15:27, 1.04s/it]
924it [15:28, 1.03s/it]
925it [15:29, 1.05s/it]
926it [15:30, 1.05s/it]
927it [15:31, 1.05s/it]
928it [15:32, 1.05s/it]
929it [15:33, 1.06s/it]
930it [15:34, 1.06s/it]
931it [15:35, 1.05s/it]
932it [15:36, 1.04s/it]
933it [15:37, 1.04s/it]
934it [15:38, 1.04s/it]
935it [15:39, 1.04s/it]
936it [15:40, 1.04s/it]
937it [15:41, 1.05s/it]
938it [15:42, 1.06s/it]
939it [15:43, 1.06s/it]
940it [15:44, 1.06s/it]
941it [15:45, 1.06s/it]
942it [15:47, 1.07s/it]
943it [15:48, 1.07s/it]
944it [15:49, 1.07s/it]
945it [15:50, 1.06s/it]
946it [15:51, 1.06s/it]
947it [15:52, 1.05s/it]
948it [15:53, 1.04s/it]
949it [15:54, 1.05s/it]
950it [15:55, 1.04s/it]
951it [15:56, 1.04s/it]
952it [15:57, 1.05s/it]
953it [15:58, 1.05s/it]
954it [15:59, 1.04s/it]
955it [16:00, 1.05s/it]
956it [16:01, 1.06s/it]
957it [16:02, 1.05s/it]
958it [16:03, 1.05s/it]
959it [16:04, 1.05s/it]
960it [16:05, 1.04s/it]
961it [16:06, 1.04s/it]
962it [16:08, 1.05s/it]
963it [16:09, 1.04s/it]
964it [16:10, 1.04s/it]
965it [16:11, 1.04s/it]
966it [16:12, 1.04s/it]
967it [16:13, 1.04s/it]
968it [16:14, 1.06s/it]
969it [16:15, 1.06s/it]
970it [16:16, 1.05s/it]
971it [16:17, 1.05s/it]
972it [16:18, 1.07s/it]
973it [16:19, 1.06s/it]
974it [16:20, 1.05s/it]
975it [16:21, 1.05s/it]
976it [16:22, 1.05s/it]
977it [16:23, 1.05s/it]
978it [16:24, 1.06s/it]
979it [16:25, 1.05s/it]
980it [16:26, 1.05s/it]
981it [16:28, 1.05s/it]
982it [16:29, 1.05s/it]
983it [16:30, 1.04s/it]
984it [16:31, 1.04s/it]
985it [16:32, 1.05s/it]
986it [16:33, 1.04s/it]
987it [16:34, 1.04s/it]
988it [16:35, 1.04s/it]
989it [16:36, 1.05s/it]
990it [16:37, 1.04s/it]
991it [16:38, 1.04s/it]
992it [16:39, 1.03s/it]
993it [16:40, 1.04s/it]
994it [16:41, 1.03s/it]
995it [16:42, 1.03s/it]
996it [16:43, 1.04s/it]
997it [16:44, 1.05s/it]
998it [16:45, 1.06s/it]
999it [16:46, 1.05s/it]
1000it [16:47, 1.05s/it]
1000it [16:47, 1.01s/it]
Enumerated peptides:
Number of peptides: 1000000
Conversion errors:
SMILES: 0
⏰ Completed process in 0:16:47.884055
0it [00:00, ?it/s]
1it [00:11, 11.24s/it]
2it [00:22, 11.17s/it]
3it [00:33, 11.16s/it]
4it [00:44, 11.11s/it]
5it [00:55, 11.02s/it]
6it [01:06, 10.96s/it]
7it [01:17, 10.93s/it]
8it [01:27, 10.90s/it]
9it [01:38, 10.91s/it]
10it [01:49, 10.93s/it]
11it [02:00, 10.93s/it]
12it [02:11, 10.96s/it]
13it [02:22, 10.98s/it]
14it [02:33, 11.02s/it]
15it [02:45, 11.10s/it]
16it [02:56, 11.12s/it]
17it [03:07, 11.08s/it]
18it [03:18, 11.07s/it]
19it [03:29, 11.03s/it]
20it [03:40, 11.04s/it]
21it [03:51, 11.09s/it]
22it [04:02, 11.08s/it]
23it [04:13, 11.03s/it]
24it [04:24, 11.01s/it]
25it [04:35, 10.98s/it]
26it [04:46, 11.01s/it]
27it [04:57, 11.05s/it]
28it [05:08, 11.04s/it]
29it [05:19, 11.01s/it]
30it [05:30, 10.99s/it]
31it [05:41, 10.97s/it]
32it [05:52, 11.04s/it]
33it [06:03, 11.05s/it]
34it [06:14, 11.06s/it]
35it [06:25, 11.00s/it]
36it [06:36, 11.02s/it]
37it [06:47, 11.02s/it]
38it [06:58, 11.05s/it]
39it [07:10, 11.06s/it]
40it [07:21, 11.06s/it]
41it [07:32, 11.08s/it]
42it [07:43, 11.07s/it]
43it [07:54, 11.09s/it]
44it [08:05, 11.13s/it]
45it [08:16, 11.14s/it]
46it [08:28, 11.17s/it]
47it [08:39, 11.15s/it]
48it [08:50, 11.17s/it]
49it [09:01, 11.16s/it]
50it [09:12, 11.20s/it]
51it [09:23, 11.19s/it]
52it [09:35, 11.18s/it]
53it [09:46, 11.16s/it]
54it [09:57, 11.13s/it]
55it [10:08, 11.12s/it]
56it [10:19, 11.10s/it]
57it [10:30, 11.10s/it]
58it [10:41, 11.05s/it]
59it [10:52, 11.01s/it]
60it [11:03, 11.02s/it]
61it [11:14, 11.02s/it]
62it [11:25, 11.05s/it]
63it [11:36, 11.05s/it]
64it [11:47, 11.01s/it]
65it [11:58, 11.01s/it]
66it [12:09, 10.99s/it]
67it [12:20, 11.02s/it]
68it [12:31, 11.07s/it]
69it [12:42, 11.10s/it]
70it [12:53, 11.08s/it]
71it [13:05, 11.06s/it]
72it [13:16, 11.05s/it]
73it [13:27, 11.04s/it]
74it [13:38, 11.10s/it]
75it [13:49, 11.12s/it]
76it [14:00, 11.13s/it]
77it [14:11, 11.15s/it]
78it [14:22, 11.15s/it]
79it [14:34, 11.17s/it]
80it [14:45, 11.18s/it]
81it [14:56, 11.18s/it]
82it [15:07, 11.20s/it]
83it [15:19, 11.22s/it]
84it [15:30, 11.20s/it]
85it [15:41, 11.24s/it]
86it [15:53, 11.31s/it]
87it [16:04, 11.40s/it]
88it [16:16, 11.47s/it]
89it [16:27, 11.43s/it]
90it [16:39, 11.46s/it]
91it [16:50, 11.46s/it]
92it [17:01, 11.42s/it]
93it [17:13, 11.36s/it]
94it [17:23, 11.19s/it]
95it [17:34, 11.08s/it]
96it [17:45, 10.98s/it]
97it [17:56, 10.89s/it]
98it [18:06, 10.80s/it]
99it [18:17, 10.75s/it]
100it [18:28, 10.72s/it]
101it [18:38, 10.69s/it]
102it [18:49, 10.66s/it]
103it [18:59, 10.66s/it]
104it [19:10, 10.65s/it]
105it [19:21, 10.66s/it]
106it [19:31, 10.63s/it]
107it [19:42, 10.59s/it]
108it [19:52, 10.56s/it]
109it [20:03, 10.56s/it]
110it [20:13, 10.56s/it]
111it [20:24, 10.57s/it]
112it [20:35, 10.56s/it]
113it [20:45, 10.51s/it]
114it [20:55, 10.48s/it]
115it [21:06, 10.44s/it]
116it [21:16, 10.42s/it]
117it [21:26, 10.36s/it]
118it [21:37, 10.32s/it]
119it [21:47, 10.32s/it]
120it [21:57, 10.28s/it]
121it [22:07, 10.25s/it]
122it [22:17, 10.25s/it]
123it [22:28, 10.27s/it]
124it [22:38, 10.28s/it]
125it [22:48, 10.27s/it]
126it [22:59, 10.27s/it]
127it [23:09, 10.29s/it]
128it [23:19, 10.29s/it]
129it [23:29, 10.27s/it]
130it [23:40, 10.25s/it]
131it [23:50, 10.26s/it]
132it [24:00, 10.23s/it]
133it [24:10, 10.24s/it]
134it [24:21, 10.23s/it]
135it [24:31, 10.22s/it]
136it [24:41, 10.21s/it]
137it [24:51, 10.21s/it]
138it [25:01, 10.23s/it]
139it [25:12, 10.23s/it]
140it [25:22, 10.24s/it]
141it [25:32, 10.23s/it]
142it [25:42, 10.23s/it]
143it [25:53, 10.22s/it]
144it [26:03, 10.21s/it]
145it [26:13, 10.21s/it]
146it [26:23, 10.21s/it]
147it [26:33, 10.23s/it]
148it [26:44, 10.25s/it]
149it [26:54, 10.24s/it]
150it [27:04, 10.26s/it]
151it [27:14, 10.25s/it]
152it [27:25, 10.26s/it]
153it [27:35, 10.25s/it]
154it [27:45, 10.24s/it]
155it [27:55, 10.22s/it]
156it [28:06, 10.22s/it]
157it [28:16, 10.24s/it]
158it [28:26, 10.25s/it]
159it [28:37, 10.28s/it]
160it [28:47, 10.30s/it]
161it [28:57, 10.31s/it]
162it [29:08, 10.32s/it]
163it [29:18, 10.30s/it]
164it [29:28, 10.28s/it]
165it [29:38, 10.26s/it]
166it [29:49, 10.28s/it]
167it [29:59, 10.27s/it]
168it [30:09, 10.26s/it]
169it [30:19, 10.24s/it]
170it [30:30, 10.25s/it]
171it [30:40, 10.26s/it]
172it [30:50, 10.27s/it]
173it [31:00, 10.25s/it]
174it [31:10, 10.23s/it]
175it [31:21, 10.23s/it]
176it [31:31, 10.24s/it]
177it [31:41, 10.25s/it]
178it [31:51, 10.24s/it]
179it [32:02, 10.24s/it]
180it [32:12, 10.27s/it]
181it [32:22, 10.27s/it]
182it [32:33, 10.27s/it]
183it [32:43, 10.29s/it]
184it [32:53, 10.26s/it]
185it [33:03, 10.24s/it]
186it [33:14, 10.26s/it]
187it [33:24, 10.28s/it]
188it [33:34, 10.26s/it]
189it [33:44, 10.28s/it]
190it [33:55, 10.27s/it]
191it [34:05, 10.29s/it]
192it [34:15, 10.27s/it]
193it [34:26, 10.26s/it]
194it [34:36, 10.26s/it]
195it [34:46, 10.26s/it]
196it [34:56, 10.26s/it]
197it [35:07, 10.26s/it]
198it [35:17, 10.25s/it]
199it [35:27, 10.29s/it]
200it [35:37, 10.30s/it]
201it [35:48, 10.30s/it]
202it [35:58, 10.29s/it]
203it [36:08, 10.26s/it]
204it [36:19, 10.26s/it]
205it [36:29, 10.24s/it]
206it [36:39, 10.25s/it]
207it [36:49, 10.24s/it]
208it [36:59, 10.24s/it]
209it [37:10, 10.25s/it]
210it [37:20, 10.27s/it]
211it [37:30, 10.28s/it]
212it [37:41, 10.28s/it]
213it [37:51, 10.28s/it]
214it [38:01, 10.29s/it]
215it [38:11, 10.28s/it]
216it [38:22, 10.26s/it]
217it [38:32, 10.26s/it]
218it [38:42, 10.27s/it]
219it [38:52, 10.26s/it]
220it [39:03, 10.25s/it]
221it [39:13, 10.24s/it]
222it [39:23, 10.25s/it]
223it [39:33, 10.22s/it]
224it [39:44, 10.22s/it]
225it [39:54, 10.19s/it]
226it [40:04, 10.18s/it]
227it [40:14, 10.18s/it]
228it [40:24, 10.17s/it]
229it [40:34, 10.18s/it]
230it [40:44, 10.16s/it]
231it [40:55, 10.15s/it]
232it [41:05, 10.12s/it]
233it [41:15, 10.12s/it]
234it [41:25, 10.16s/it]
235it [41:35, 10.18s/it]
236it [41:45, 10.18s/it]
237it [41:56, 10.19s/it]
238it [42:06, 10.18s/it]
239it [42:16, 10.17s/it]
240it [42:26, 10.20s/it]
241it [42:36, 10.20s/it]
242it [42:47, 10.21s/it]
243it [42:57, 10.19s/it]
244it [43:07, 10.20s/it]
245it [43:17, 10.22s/it]
246it [43:27, 10.23s/it]
247it [43:38, 10.26s/it]
248it [43:48, 10.25s/it]
249it [43:58, 10.23s/it]
250it [44:08, 10.23s/it]
251it [44:19, 10.25s/it]
252it [44:29, 10.25s/it]
253it [44:39, 10.28s/it]
254it [44:50, 10.26s/it]
255it [45:00, 10.26s/it]
256it [45:10, 10.24s/it]
257it [45:20, 10.24s/it]
258it [45:30, 10.23s/it]
259it [45:41, 10.24s/it]
260it [45:51, 10.24s/it]
261it [46:01, 10.25s/it]
262it [46:11, 10.24s/it]
263it [46:22, 10.23s/it]
264it [46:32, 10.24s/it]
265it [46:42, 10.25s/it]
266it [46:52, 10.24s/it]
267it [47:03, 10.24s/it]
268it [47:13, 10.25s/it]
269it [47:23, 10.25s/it]
270it [47:33, 10.24s/it]
271it [47:44, 10.25s/it]
272it [47:54, 10.24s/it]
273it [48:04, 10.24s/it]
274it [48:14, 10.23s/it]
275it [48:25, 10.21s/it]
276it [48:35, 10.21s/it]
277it [48:45, 10.21s/it]
278it [48:55, 10.22s/it]
279it [49:05, 10.21s/it]
280it [49:16, 10.19s/it]
281it [49:26, 10.20s/it]
282it [49:36, 10.19s/it]
283it [49:46, 10.21s/it]
284it [49:56, 10.21s/it]
285it [50:07, 10.21s/it]
286it [50:17, 10.22s/it]
287it [50:27, 10.22s/it]
288it [50:37, 10.19s/it]
289it [50:47, 10.20s/it]
290it [50:58, 10.20s/it]
291it [51:08, 10.24s/it]
292it [51:18, 10.24s/it]
293it [51:28, 10.23s/it]
294it [51:39, 10.24s/it]
295it [51:49, 10.23s/it]
296it [51:59, 10.22s/it]
297it [52:09, 10.21s/it]
298it [52:19, 10.20s/it]
299it [52:30, 10.22s/it]
300it [52:40, 10.26s/it]
301it [52:50, 10.24s/it]
302it [53:00, 10.23s/it]
303it [53:11, 10.22s/it]
304it [53:21, 10.21s/it]
305it [53:31, 10.20s/it]
306it [53:41, 10.20s/it]
307it [53:51, 10.23s/it]
308it [54:02, 10.23s/it]
309it [54:12, 10.23s/it]
310it [54:22, 10.22s/it]
311it [54:32, 10.20s/it]
312it [54:42, 10.19s/it]
313it [54:53, 10.17s/it]
314it [55:03, 10.18s/it]
315it [55:13, 10.21s/it]
316it [55:23, 10.21s/it]
317it [55:34, 10.24s/it]
318it [55:44, 10.24s/it]
319it [55:54, 10.23s/it]
320it [56:04, 10.20s/it]
321it [56:14, 10.17s/it]
322it [56:24, 10.18s/it]
323it [56:35, 10.22s/it]
324it [56:45, 10.23s/it]
325it [56:55, 10.23s/it]
326it [57:06, 10.24s/it]
327it [57:16, 10.23s/it]
328it [57:26, 10.21s/it]
329it [57:36, 10.22s/it]
330it [57:46, 10.22s/it]
331it [57:56, 10.18s/it]
332it [58:07, 10.20s/it]
333it [58:17, 10.21s/it]
334it [58:27, 10.21s/it]
335it [58:37, 10.24s/it]
336it [58:48, 10.24s/it]
337it [58:58, 10.20s/it]
338it [59:08, 10.19s/it]
339it [59:18, 10.19s/it]
340it [59:28, 10.22s/it]
341it [59:39, 10.24s/it]
342it [59:49, 10.25s/it]
343it [59:59, 10.25s/it]
344it [1:00:10, 10.26s/it]
345it [1:00:20, 10.27s/it]
346it [1:00:30, 10.28s/it]
347it [1:00:40, 10.26s/it]
348it [1:00:51, 10.26s/it]
349it [1:01:01, 10.29s/it]
350it [1:01:11, 10.31s/it]
351it [1:01:22, 10.28s/it]
352it [1:01:32, 10.27s/it]
353it [1:01:42, 10.27s/it]
354it [1:01:52, 10.26s/it]
355it [1:02:03, 10.28s/it]
356it [1:02:13, 10.27s/it]
357it [1:02:23, 10.25s/it]
358it [1:02:33, 10.27s/it]
359it [1:02:44, 10.25s/it]
360it [1:02:54, 10.23s/it]
361it [1:03:04, 10.23s/it]
362it [1:03:14, 10.22s/it]
363it [1:03:24, 10.24s/it]
364it [1:03:35, 10.21s/it]
365it [1:03:45, 10.22s/it]
366it [1:03:55, 10.21s/it]
367it [1:04:05, 10.19s/it]
368it [1:04:15, 10.21s/it]
369it [1:04:26, 10.20s/it]
370it [1:04:36, 10.22s/it]
371it [1:04:46, 10.22s/it]
372it [1:04:56, 10.20s/it]
373it [1:05:07, 10.23s/it]
374it [1:05:17, 10.23s/it]
375it [1:05:27, 10.22s/it]
376it [1:05:37, 10.24s/it]
377it [1:05:48, 10.24s/it]
378it [1:05:58, 10.24s/it]
379it [1:06:08, 10.24s/it]
380it [1:06:18, 10.25s/it]
381it [1:06:29, 10.29s/it]
382it [1:06:39, 10.32s/it]
383it [1:06:49, 10.31s/it]
384it [1:07:00, 10.31s/it]
385it [1:07:10, 10.28s/it]
386it [1:07:20, 10.28s/it]
387it [1:07:30, 10.26s/it]
388it [1:07:41, 10.29s/it]
389it [1:07:51, 10.28s/it]
390it [1:08:01, 10.28s/it]
391it [1:08:12, 10.28s/it]
392it [1:08:22, 10.27s/it]
393it [1:08:32, 10.26s/it]
394it [1:08:42, 10.24s/it]
395it [1:08:53, 10.26s/it]
396it [1:09:03, 10.25s/it]
397it [1:09:13, 10.25s/it]
398it [1:09:23, 10.24s/it]
399it [1:09:33, 10.24s/it]
400it [1:09:44, 10.24s/it]
401it [1:09:54, 10.25s/it]
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861it [2:29:56, 10.44s/it]
862it [2:30:06, 10.43s/it]
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866it [2:30:48, 10.39s/it]
867it [2:30:58, 10.37s/it]
868it [2:31:09, 10.38s/it]
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870it [2:31:29, 10.38s/it]
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952it [2:45:46, 10.43s/it]
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954it [2:46:07, 10.38s/it]
955it [2:46:17, 10.35s/it]
956it [2:46:27, 10.36s/it]
957it [2:46:38, 10.35s/it]
958it [2:46:48, 10.37s/it]
959it [2:46:58, 10.35s/it]
960it [2:47:09, 10.35s/it]
961it [2:47:19, 10.35s/it]
962it [2:47:29, 10.35s/it]
963it [2:47:40, 10.36s/it]
964it [2:47:50, 10.34s/it]
965it [2:48:00, 10.34s/it]
966it [2:48:11, 10.33s/it]
967it [2:48:21, 10.31s/it]
968it [2:48:32, 10.35s/it]
969it [2:48:42, 10.35s/it]
970it [2:48:52, 10.35s/it]
971it [2:49:03, 10.36s/it]
972it [2:49:13, 10.38s/it]
973it [2:49:23, 10.37s/it]
974it [2:49:34, 10.35s/it]
975it [2:49:44, 10.34s/it]
976it [2:49:54, 10.37s/it]
977it [2:50:05, 10.34s/it]
978it [2:50:15, 10.36s/it]
979it [2:50:25, 10.35s/it]
980it [2:50:36, 10.35s/it]
981it [2:50:46, 10.34s/it]
982it [2:50:56, 10.35s/it]
983it [2:51:07, 10.35s/it]
984it [2:51:17, 10.35s/it]
985it [2:51:28, 10.38s/it]
986it [2:51:38, 10.42s/it]
987it [2:51:49, 10.43s/it]
988it [2:51:59, 10.42s/it]
989it [2:52:09, 10.42s/it]
990it [2:52:20, 10.42s/it]
991it [2:52:30, 10.44s/it]
992it [2:52:41, 10.44s/it]
993it [2:52:51, 10.44s/it]
994it [2:53:02, 10.42s/it]
995it [2:53:12, 10.39s/it]
996it [2:53:22, 10.39s/it]
997it [2:53:33, 10.39s/it]
998it [2:53:43, 10.39s/it]
999it [2:53:53, 10.39s/it]
1000it [2:54:04, 10.36s/it]
1000it [2:54:04, 10.44s/it]
Error counts:
linear_id: 0
linear_inchikey: 0
linear_scaffold: 0
linear_mwt: 0
linear_clogp: 0
linear_tpsa: 0
⏰ Completed process in 3:10:52.935455
0it [00:00, ?it/s]
1it [00:08, 8.52s/it]
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794it [1:51:24, 8.40s/it]
795it [1:51:33, 8.40s/it]
796it [1:51:41, 8.40s/it]
797it [1:51:49, 8.40s/it]
798it [1:51:58, 8.39s/it]
799it [1:52:06, 8.38s/it]
800it [1:52:15, 8.40s/it]
801it [1:52:23, 8.40s/it]
802it [1:52:31, 8.39s/it]
803it [1:52:40, 8.39s/it]
804it [1:52:48, 8.39s/it]
805it [1:52:56, 8.38s/it]
806it [1:53:05, 8.39s/it]
807it [1:53:13, 8.37s/it]
808it [1:53:22, 8.37s/it]
809it [1:53:30, 8.36s/it]
810it [1:53:38, 8.35s/it]
811it [1:53:47, 8.35s/it]
812it [1:53:55, 8.36s/it]
813it [1:54:03, 8.37s/it]
814it [1:54:12, 8.37s/it]
815it [1:54:20, 8.36s/it]
816it [1:54:28, 8.39s/it]
817it [1:54:37, 8.37s/it]
818it [1:54:45, 8.38s/it]
819it [1:54:54, 8.38s/it]
820it [1:55:02, 8.37s/it]
821it [1:55:10, 8.36s/it]
822it [1:55:19, 8.36s/it]
823it [1:55:27, 8.37s/it]
824it [1:55:35, 8.36s/it]
825it [1:55:44, 8.35s/it]
826it [1:55:52, 8.34s/it]
827it [1:56:00, 8.35s/it]
828it [1:56:09, 8.35s/it]
829it [1:56:17, 8.34s/it]
830it [1:56:25, 8.33s/it]
831it [1:56:34, 8.34s/it]
832it [1:56:42, 8.32s/it]
833it [1:56:50, 8.34s/it]
834it [1:56:59, 8.34s/it]
835it [1:57:07, 8.34s/it]
836it [1:57:15, 8.31s/it]
837it [1:57:24, 8.34s/it]
838it [1:57:32, 8.33s/it]
839it [1:57:40, 8.36s/it]
840it [1:57:49, 8.36s/it]
841it [1:57:57, 8.38s/it]
842it [1:58:06, 8.37s/it]
843it [1:58:14, 8.40s/it]
844it [1:58:22, 8.41s/it]
845it [1:58:31, 8.43s/it]
846it [1:58:39, 8.42s/it]
847it [1:58:48, 8.42s/it]
848it [1:58:56, 8.41s/it]
849it [1:59:05, 8.41s/it]
850it [1:59:13, 8.42s/it]
851it [1:59:21, 8.41s/it]
852it [1:59:30, 8.40s/it]
853it [1:59:38, 8.42s/it]
854it [1:59:47, 8.44s/it]
855it [1:59:55, 8.46s/it]
856it [2:00:04, 8.47s/it]
857it [2:00:12, 8.48s/it]
858it [2:00:21, 8.47s/it]
859it [2:00:29, 8.45s/it]
860it [2:00:38, 8.45s/it]
861it [2:00:46, 8.46s/it]
862it [2:00:54, 8.46s/it]
863it [2:01:03, 8.46s/it]
864it [2:01:11, 8.46s/it]
865it [2:01:20, 8.45s/it]
866it [2:01:28, 8.45s/it]
867it [2:01:37, 8.44s/it]
868it [2:01:45, 8.43s/it]
869it [2:01:54, 8.45s/it]
870it [2:02:02, 8.44s/it]
871it [2:02:10, 8.44s/it]
872it [2:02:19, 8.45s/it]
873it [2:02:27, 8.45s/it]
874it [2:02:36, 8.44s/it]
875it [2:02:44, 8.43s/it]
876it [2:02:53, 8.43s/it]
877it [2:03:01, 8.43s/it]
878it [2:03:09, 8.41s/it]
879it [2:03:18, 8.41s/it]
880it [2:03:26, 8.41s/it]
881it [2:03:35, 8.40s/it]
882it [2:03:43, 8.42s/it]
883it [2:03:52, 8.42s/it]
884it [2:04:00, 8.43s/it]
885it [2:04:08, 8.44s/it]
886it [2:04:17, 8.45s/it]
887it [2:04:25, 8.42s/it]
888it [2:04:34, 8.42s/it]
889it [2:04:42, 8.42s/it]
890it [2:04:51, 8.43s/it]
891it [2:04:59, 8.43s/it]
892it [2:05:07, 8.44s/it]
893it [2:05:16, 8.45s/it]
894it [2:05:24, 8.45s/it]
895it [2:05:33, 8.46s/it]
896it [2:05:41, 8.48s/it]
897it [2:05:50, 8.48s/it]
898it [2:05:58, 8.47s/it]
899it [2:06:07, 8.48s/it]
900it [2:06:15, 8.47s/it]
901it [2:06:24, 8.46s/it]
902it [2:06:32, 8.47s/it]
903it [2:06:41, 8.46s/it]
904it [2:06:49, 8.44s/it]
905it [2:06:57, 8.44s/it]
906it [2:07:06, 8.44s/it]
907it [2:07:14, 8.44s/it]
908it [2:07:23, 8.44s/it]
909it [2:07:31, 8.45s/it]
910it [2:07:40, 8.45s/it]
911it [2:07:48, 8.44s/it]
912it [2:07:57, 8.45s/it]
913it [2:08:05, 8.45s/it]
914it [2:08:13, 8.43s/it]
915it [2:08:22, 8.43s/it]
916it [2:08:30, 8.44s/it]
917it [2:08:39, 8.43s/it]
918it [2:08:47, 8.43s/it]
919it [2:08:56, 8.46s/it]
920it [2:09:04, 8.44s/it]
921it [2:09:12, 8.43s/it]
922it [2:09:21, 8.45s/it]
923it [2:09:29, 8.46s/it]
924it [2:09:38, 8.43s/it]
925it [2:09:46, 8.46s/it]
926it [2:09:55, 8.48s/it]
927it [2:10:03, 8.48s/it]
928it [2:10:12, 8.49s/it]
929it [2:10:20, 8.48s/it]
930it [2:10:29, 8.49s/it]
931it [2:10:37, 8.47s/it]
932it [2:10:46, 8.47s/it]
933it [2:10:54, 8.50s/it]
934it [2:11:03, 8.47s/it]
935it [2:11:11, 8.51s/it]
936it [2:11:20, 8.49s/it]
937it [2:11:28, 8.47s/it]
938it [2:11:37, 8.46s/it]
939it [2:11:45, 8.45s/it]
940it [2:11:53, 8.44s/it]
941it [2:12:02, 8.46s/it]
942it [2:12:10, 8.47s/it]
943it [2:12:19, 8.49s/it]
944it [2:12:27, 8.48s/it]
945it [2:12:36, 8.48s/it]
946it [2:12:44, 8.47s/it]
947it [2:12:53, 8.45s/it]
948it [2:13:01, 8.45s/it]
949it [2:13:10, 8.46s/it]
950it [2:13:18, 8.48s/it]
951it [2:13:27, 8.47s/it]
952it [2:13:35, 8.48s/it]
953it [2:13:44, 8.47s/it]
954it [2:13:52, 8.50s/it]
955it [2:14:01, 8.50s/it]
956it [2:14:09, 8.50s/it]
957it [2:14:18, 8.50s/it]
958it [2:14:26, 8.52s/it]
959it [2:14:35, 8.49s/it]
960it [2:14:43, 8.47s/it]
961it [2:14:52, 8.49s/it]
962it [2:15:00, 8.50s/it]
963it [2:15:09, 8.51s/it]
964it [2:15:17, 8.50s/it]
965it [2:15:26, 8.51s/it]
966it [2:15:34, 8.54s/it]
967it [2:15:43, 8.53s/it]
968it [2:15:52, 8.57s/it]
969it [2:16:00, 8.57s/it]
970it [2:16:09, 8.55s/it]
971it [2:16:17, 8.57s/it]
972it [2:16:26, 8.59s/it]
973it [2:16:34, 8.60s/it]
974it [2:16:43, 8.60s/it]
975it [2:16:52, 8.60s/it]
976it [2:17:00, 8.61s/it]
977it [2:17:09, 8.59s/it]
978it [2:17:17, 8.60s/it]
979it [2:17:26, 8.60s/it]
980it [2:17:35, 8.59s/it]
981it [2:17:43, 8.58s/it]
982it [2:17:52, 8.59s/it]
983it [2:18:00, 8.59s/it]
984it [2:18:09, 8.52s/it]
985it [2:18:17, 8.54s/it]
986it [2:18:26, 8.55s/it]
987it [2:18:34, 8.55s/it]
988it [2:18:43, 8.53s/it]
989it [2:18:51, 8.53s/it]
990it [2:19:00, 8.53s/it]
991it [2:19:09, 8.52s/it]
992it [2:19:17, 8.52s/it]
993it [2:19:26, 8.52s/it]
994it [2:19:34, 8.53s/it]
995it [2:19:43, 8.53s/it]
996it [2:19:51, 8.53s/it]
997it [2:20:00, 8.53s/it]
998it [2:20:08, 8.53s/it]
999it [2:20:17, 8.54s/it]
1000it [2:20:25, 8.52s/it]
1000it [2:20:25, 8.43s/it]
Error counts:
cysteine_to_N_cyclization: 0
⏰ Completed process in 5:31:19.376184
0it [00:00, ?it/s]
1it [00:10, 10.88s/it]
2it [00:21, 10.87s/it]
3it [00:32, 10.80s/it]
4it [00:43, 10.82s/it]
5it [00:54, 10.81s/it]
6it [01:05, 10.85s/it]
7it [01:15, 10.83s/it]
8it [01:26, 10.77s/it]
9it [01:37, 10.74s/it]
10it [01:47, 10.74s/it]
11it [01:58, 10.72s/it]
12it [02:09, 10.73s/it]
13it [02:20, 10.73s/it]
14it [02:30, 10.70s/it]
15it [02:41, 10.68s/it]
16it [02:51, 10.67s/it]
17it [03:02, 10.65s/it]
18it [03:13, 10.67s/it]
19it [03:23, 10.65s/it]
20it [03:34, 10.65s/it]
21it [03:45, 10.69s/it]
22it [03:56, 10.70s/it]
23it [04:06, 10.68s/it]
24it [04:17, 10.69s/it]
25it [04:27, 10.66s/it]
26it [04:38, 10.67s/it]
27it [04:49, 10.66s/it]
28it [05:00, 10.68s/it]
29it [05:10, 10.68s/it]
30it [05:21, 10.66s/it]
31it [05:32, 10.67s/it]
32it [05:42, 10.69s/it]
33it [05:53, 10.69s/it]
34it [06:04, 10.69s/it]
35it [06:14, 10.67s/it]
36it [06:25, 10.68s/it]
37it [06:36, 10.68s/it]
38it [06:46, 10.68s/it]
39it [06:57, 10.69s/it]
40it [07:08, 10.70s/it]
41it [07:18, 10.71s/it]
42it [07:29, 10.72s/it]
43it [07:40, 10.70s/it]
44it [07:51, 10.72s/it]
45it [08:01, 10.71s/it]
46it [08:12, 10.73s/it]
47it [08:23, 10.73s/it]
48it [08:34, 10.74s/it]
49it [08:44, 10.71s/it]
50it [08:55, 10.72s/it]
51it [09:06, 10.73s/it]
52it [09:16, 10.73s/it]
53it [09:27, 10.73s/it]
54it [09:38, 10.70s/it]
55it [09:49, 10.72s/it]
56it [09:59, 10.72s/it]
57it [10:10, 10.73s/it]
58it [10:21, 10.76s/it]
59it [10:32, 10.73s/it]
60it [10:42, 10.75s/it]
61it [10:53, 10.77s/it]
62it [11:04, 10.77s/it]
63it [11:15, 10.75s/it]
64it [11:25, 10.75s/it]
65it [11:36, 10.75s/it]
66it [11:47, 10.76s/it]
67it [11:58, 10.79s/it]
68it [12:09, 10.82s/it]
69it [12:19, 10.81s/it]
70it [12:30, 10.77s/it]
71it [12:41, 10.76s/it]
72it [12:52, 10.76s/it]
73it [13:02, 10.77s/it]
74it [13:13, 10.79s/it]
75it [13:24, 10.80s/it]
76it [13:35, 10.80s/it]
77it [13:46, 10.78s/it]
78it [13:56, 10.78s/it]
79it [14:07, 10.78s/it]
80it [14:18, 10.77s/it]
81it [14:29, 10.77s/it]
82it [14:39, 10.77s/it]
83it [14:50, 10.78s/it]
84it [15:01, 10.80s/it]
85it [15:12, 10.80s/it]
86it [15:23, 10.78s/it]
87it [15:33, 10.78s/it]
88it [15:44, 10.80s/it]
89it [15:55, 10.77s/it]
90it [16:06, 10.80s/it]
91it [16:17, 10.81s/it]
92it [16:27, 10.79s/it]
93it [16:38, 10.79s/it]
94it [16:49, 10.81s/it]
95it [17:00, 10.79s/it]
96it [17:11, 10.80s/it]
97it [17:21, 10.82s/it]
98it [17:32, 10.80s/it]
99it [17:43, 10.81s/it]
100it [17:54, 10.82s/it]
101it [18:05, 10.81s/it]
102it [18:15, 10.80s/it]
103it [18:26, 10.81s/it]
104it [18:37, 10.80s/it]
105it [18:48, 10.81s/it]
106it [18:59, 10.78s/it]
107it [19:09, 10.77s/it]
108it [19:20, 10.74s/it]
109it [19:31, 10.74s/it]
110it [19:42, 10.76s/it]
111it [19:52, 10.77s/it]
112it [20:03, 10.78s/it]
113it [20:14, 10.77s/it]
114it [20:25, 10.75s/it]
115it [20:35, 10.74s/it]
116it [20:46, 10.74s/it]
117it [20:57, 10.71s/it]
118it [21:07, 10.71s/it]
119it [21:18, 10.73s/it]
120it [21:29, 10.70s/it]
121it [21:40, 10.68s/it]
122it [21:50, 10.68s/it]
123it [22:01, 10.68s/it]
124it [22:12, 10.69s/it]
125it [22:22, 10.70s/it]
126it [22:33, 10.69s/it]
127it [22:44, 10.71s/it]
128it [22:55, 10.73s/it]
129it [23:05, 10.69s/it]
130it [23:16, 10.70s/it]
131it [23:27, 10.70s/it]
132it [23:37, 10.71s/it]
133it [23:48, 10.73s/it]
134it [23:59, 10.73s/it]
135it [24:09, 10.71s/it]
136it [24:20, 10.69s/it]
137it [24:31, 10.70s/it]
138it [24:42, 10.72s/it]
139it [24:52, 10.73s/it]
140it [25:03, 10.74s/it]
141it [25:14, 10.73s/it]
142it [25:25, 10.75s/it]
143it [25:35, 10.78s/it]
144it [25:46, 10.80s/it]
145it [25:57, 10.81s/it]
146it [26:08, 10.80s/it]
147it [26:19, 10.78s/it]
148it [26:29, 10.80s/it]
149it [26:40, 10.79s/it]
150it [26:51, 10.80s/it]
151it [27:02, 10.82s/it]
152it [27:13, 10.85s/it]
153it [27:24, 10.85s/it]
154it [27:35, 10.85s/it]
155it [27:45, 10.83s/it]
156it [27:56, 10.84s/it]
157it [28:07, 10.84s/it]
158it [28:18, 10.82s/it]
159it [28:29, 10.81s/it]
160it [28:39, 10.83s/it]
161it [28:50, 10.81s/it]
162it [29:01, 10.83s/it]
163it [29:12, 10.82s/it]
164it [29:23, 10.81s/it]
165it [29:34, 10.82s/it]
166it [29:44, 10.83s/it]
167it [29:55, 10.83s/it]
168it [30:06, 10.83s/it]
169it [30:17, 10.83s/it]
170it [30:28, 10.83s/it]
171it [30:39, 10.83s/it]
172it [30:49, 10.83s/it]
173it [31:00, 10.82s/it]
174it [31:11, 10.83s/it]
175it [31:22, 10.85s/it]
176it [31:33, 10.85s/it]
177it [31:44, 10.88s/it]
178it [31:55, 10.86s/it]
179it [32:05, 10.84s/it]
180it [32:16, 10.87s/it]
181it [32:27, 10.86s/it]
182it [32:38, 10.84s/it]
183it [32:49, 10.88s/it]
184it [33:00, 10.84s/it]
185it [33:11, 10.85s/it]
186it [33:22, 10.89s/it]
187it [33:33, 10.95s/it]
188it [33:44, 10.96s/it]
189it [33:55, 11.01s/it]
190it [34:06, 11.01s/it]
191it [34:17, 10.99s/it]
192it [34:28, 11.00s/it]
193it [34:39, 11.00s/it]
194it [34:50, 10.98s/it]
195it [35:01, 10.98s/it]
196it [35:11, 10.96s/it]
197it [35:22, 10.94s/it]
198it [35:33, 10.94s/it]
199it [35:44, 10.96s/it]
200it [35:55, 10.97s/it]
201it [36:06, 10.99s/it]
202it [36:17, 10.97s/it]
203it [36:28, 10.95s/it]
204it [36:39, 10.99s/it]
205it [36:50, 11.00s/it]
206it [37:01, 11.02s/it]
207it [37:12, 11.01s/it]
208it [37:23, 10.99s/it]
209it [37:34, 10.95s/it]
210it [37:45, 10.94s/it]
211it [37:56, 10.92s/it]
212it [38:07, 10.91s/it]
213it [38:18, 10.92s/it]
214it [38:29, 10.90s/it]
215it [38:40, 10.90s/it]
216it [38:50, 10.89s/it]
217it [39:01, 10.89s/it]
218it [39:12, 10.90s/it]
219it [39:23, 10.86s/it]
220it [39:34, 10.84s/it]
221it [39:45, 10.84s/it]
222it [39:55, 10.85s/it]
223it [40:06, 10.85s/it]
224it [40:17, 10.90s/it]
225it [40:28, 10.89s/it]
226it [40:39, 10.87s/it]
227it [40:50, 10.89s/it]
228it [41:01, 10.91s/it]
229it [41:12, 10.89s/it]
230it [41:23, 10.91s/it]
231it [41:34, 10.91s/it]
232it [41:44, 10.89s/it]
233it [41:55, 10.88s/it]
234it [42:06, 10.91s/it]
235it [42:17, 10.90s/it]
236it [42:28, 10.90s/it]
237it [42:39, 10.91s/it]
238it [42:50, 10.91s/it]
239it [43:01, 10.90s/it]
240it [43:12, 10.90s/it]
241it [43:23, 10.89s/it]
242it [43:33, 10.89s/it]
243it [43:44, 10.86s/it]
244it [43:55, 10.85s/it]
245it [44:06, 10.87s/it]
246it [44:17, 10.87s/it]
247it [44:28, 10.87s/it]
248it [44:39, 10.86s/it]
249it [44:49, 10.84s/it]
250it [45:00, 10.80s/it]
251it [45:11, 10.78s/it]
252it [45:22, 10.79s/it]
253it [45:33, 10.82s/it]
254it [45:43, 10.81s/it]
255it [45:54, 10.84s/it]
256it [46:05, 10.89s/it]
257it [46:16, 10.91s/it]
258it [46:27, 10.91s/it]
259it [46:38, 10.92s/it]
260it [46:49, 10.93s/it]
261it [47:00, 10.93s/it]
262it [47:11, 10.93s/it]
263it [47:22, 10.90s/it]
264it [47:33, 10.88s/it]
265it [47:44, 10.92s/it]
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727it [2:08:38, 10.25s/it]
728it [2:08:48, 10.25s/it]
729it [2:08:59, 10.25s/it]
730it [2:09:09, 10.24s/it]
731it [2:09:19, 10.27s/it]
732it [2:09:30, 10.27s/it]
733it [2:09:40, 10.26s/it]
734it [2:09:50, 10.25s/it]
735it [2:10:00, 10.27s/it]
736it [2:10:11, 10.26s/it]
737it [2:10:21, 10.26s/it]
738it [2:10:31, 10.28s/it]
739it [2:10:41, 10.25s/it]
740it [2:10:52, 10.26s/it]
741it [2:11:02, 10.26s/it]
742it [2:11:12, 10.24s/it]
743it [2:11:22, 10.25s/it]
744it [2:11:33, 10.27s/it]
745it [2:11:43, 10.28s/it]
746it [2:11:53, 10.26s/it]
747it [2:12:03, 10.28s/it]
748it [2:12:14, 10.27s/it]
749it [2:12:24, 10.26s/it]
750it [2:12:34, 10.24s/it]
751it [2:12:45, 10.27s/it]
752it [2:12:55, 10.27s/it]
753it [2:13:05, 10.26s/it]
754it [2:13:15, 10.28s/it]
755it [2:13:26, 10.28s/it]
756it [2:13:36, 10.28s/it]
757it [2:13:46, 10.26s/it]
758it [2:13:56, 10.27s/it]
759it [2:14:07, 10.26s/it]
760it [2:14:17, 10.26s/it]
761it [2:14:27, 10.25s/it]
762it [2:14:37, 10.26s/it]
763it [2:14:48, 10.25s/it]
764it [2:14:58, 10.27s/it]
765it [2:15:08, 10.27s/it]
766it [2:15:18, 10.24s/it]
767it [2:15:29, 10.24s/it]
768it [2:15:39, 10.23s/it]
769it [2:15:49, 10.23s/it]
770it [2:15:59, 10.23s/it]
771it [2:16:10, 10.24s/it]
772it [2:16:20, 10.24s/it]
773it [2:16:30, 10.25s/it]
774it [2:16:40, 10.24s/it]
775it [2:16:51, 10.26s/it]
776it [2:17:01, 10.24s/it]
777it [2:17:11, 10.24s/it]
778it [2:17:21, 10.25s/it]
779it [2:17:32, 10.23s/it]
780it [2:17:42, 10.24s/it]
781it [2:17:52, 10.22s/it]
782it [2:18:02, 10.21s/it]
783it [2:18:12, 10.22s/it]
784it [2:18:23, 10.21s/it]
785it [2:18:33, 10.21s/it]
786it [2:18:43, 10.21s/it]
787it [2:18:53, 10.20s/it]
788it [2:19:03, 10.19s/it]
789it [2:19:14, 10.19s/it]
790it [2:19:24, 10.19s/it]
791it [2:19:34, 10.18s/it]
792it [2:19:44, 10.17s/it]
793it [2:19:54, 10.21s/it]
794it [2:20:04, 10.19s/it]
795it [2:20:15, 10.18s/it]
796it [2:20:25, 10.20s/it]
797it [2:20:35, 10.19s/it]
798it [2:20:45, 10.20s/it]
799it [2:20:55, 10.21s/it]
800it [2:21:06, 10.23s/it]
801it [2:21:16, 10.22s/it]
802it [2:21:26, 10.22s/it]
803it [2:21:36, 10.21s/it]
804it [2:21:47, 10.20s/it]
805it [2:21:57, 10.21s/it]
806it [2:22:07, 10.21s/it]
807it [2:22:17, 10.20s/it]
808it [2:22:27, 10.21s/it]
809it [2:22:38, 10.23s/it]
810it [2:22:48, 10.25s/it]
811it [2:22:58, 10.23s/it]
812it [2:23:08, 10.22s/it]
813it [2:23:19, 10.23s/it]
814it [2:23:29, 10.21s/it]
815it [2:23:39, 10.21s/it]
816it [2:23:49, 10.22s/it]
817it [2:23:59, 10.24s/it]
818it [2:24:10, 10.23s/it]
819it [2:24:20, 10.23s/it]
820it [2:24:30, 10.22s/it]
821it [2:24:40, 10.22s/it]
822it [2:24:51, 10.22s/it]
823it [2:25:01, 10.23s/it]
824it [2:25:11, 10.22s/it]
825it [2:25:21, 10.22s/it]
826it [2:25:31, 10.22s/it]
827it [2:25:42, 10.22s/it]
828it [2:25:52, 10.24s/it]
829it [2:26:02, 10.24s/it]
830it [2:26:12, 10.23s/it]
831it [2:26:23, 10.23s/it]
832it [2:26:33, 10.23s/it]
833it [2:26:43, 10.23s/it]
834it [2:26:53, 10.24s/it]
835it [2:27:04, 10.23s/it]
836it [2:27:14, 10.22s/it]
837it [2:27:24, 10.22s/it]
838it [2:27:34, 10.20s/it]
839it [2:27:44, 10.22s/it]
840it [2:27:55, 10.20s/it]
841it [2:28:05, 10.18s/it]
842it [2:28:15, 10.18s/it]
843it [2:28:25, 10.18s/it]
844it [2:28:35, 10.18s/it]
845it [2:28:45, 10.19s/it]
846it [2:28:56, 10.19s/it]
847it [2:29:06, 10.18s/it]
848it [2:29:16, 10.19s/it]
849it [2:29:26, 10.20s/it]
850it [2:29:36, 10.20s/it]
851it [2:29:47, 10.20s/it]
852it [2:29:57, 10.18s/it]
853it [2:30:07, 10.19s/it]
854it [2:30:17, 10.18s/it]
855it [2:30:27, 10.19s/it]
856it [2:30:38, 10.20s/it]
857it [2:30:48, 10.21s/it]
858it [2:30:58, 10.20s/it]
859it [2:31:08, 10.20s/it]
860it [2:31:18, 10.19s/it]
861it [2:31:29, 10.18s/it]
862it [2:31:39, 10.18s/it]
863it [2:31:49, 10.18s/it]
864it [2:31:59, 10.19s/it]
865it [2:32:09, 10.18s/it]
866it [2:32:19, 10.18s/it]
867it [2:32:30, 10.17s/it]
868it [2:32:40, 10.16s/it]
869it [2:32:50, 10.16s/it]
870it [2:33:00, 10.17s/it]
871it [2:33:10, 10.19s/it]
872it [2:33:21, 10.20s/it]
873it [2:33:31, 10.20s/it]
874it [2:33:41, 10.20s/it]
875it [2:33:51, 10.21s/it]
876it [2:34:01, 10.20s/it]
877it [2:34:12, 10.20s/it]
878it [2:34:22, 10.21s/it]
879it [2:34:32, 10.19s/it]
880it [2:34:42, 10.18s/it]
881it [2:34:52, 10.19s/it]
882it [2:35:03, 10.20s/it]
883it [2:35:13, 10.20s/it]
884it [2:35:23, 10.20s/it]
885it [2:35:33, 10.21s/it]
886it [2:35:43, 10.20s/it]
887it [2:35:53, 10.18s/it]
888it [2:36:04, 10.18s/it]
889it [2:36:14, 10.18s/it]
890it [2:36:24, 10.17s/it]
891it [2:36:34, 10.16s/it]
892it [2:36:44, 10.16s/it]
893it [2:36:54, 10.16s/it]
894it [2:37:05, 10.18s/it]
895it [2:37:15, 10.18s/it]
896it [2:37:25, 10.19s/it]
897it [2:37:35, 10.20s/it]
898it [2:37:45, 10.21s/it]
899it [2:37:56, 10.23s/it]
900it [2:38:06, 10.22s/it]
901it [2:38:16, 10.22s/it]
902it [2:38:26, 10.21s/it]
903it [2:38:37, 10.19s/it]
904it [2:38:47, 10.20s/it]
905it [2:38:57, 10.20s/it]
906it [2:39:07, 10.20s/it]
907it [2:39:17, 10.20s/it]
908it [2:39:28, 10.20s/it]
909it [2:39:38, 10.20s/it]
910it [2:39:48, 10.19s/it]
911it [2:39:58, 10.19s/it]
912it [2:40:08, 10.19s/it]
913it [2:40:18, 10.19s/it]
914it [2:40:29, 10.18s/it]
915it [2:40:39, 10.19s/it]
916it [2:40:49, 10.19s/it]
917it [2:40:59, 10.17s/it]
918it [2:41:09, 10.16s/it]
919it [2:41:20, 10.18s/it]
920it [2:41:30, 10.19s/it]
921it [2:41:40, 10.18s/it]
922it [2:41:50, 10.18s/it]
923it [2:42:00, 10.20s/it]
924it [2:42:10, 10.19s/it]
925it [2:42:21, 10.20s/it]
926it [2:42:31, 10.19s/it]
927it [2:42:41, 10.18s/it]
928it [2:42:51, 10.18s/it]
929it [2:43:01, 10.17s/it]
930it [2:43:12, 10.18s/it]
931it [2:43:22, 10.19s/it]
932it [2:43:32, 10.19s/it]
933it [2:43:42, 10.21s/it]
934it [2:43:52, 10.20s/it]
935it [2:44:03, 10.20s/it]
936it [2:44:13, 10.19s/it]
937it [2:44:23, 10.20s/it]
938it [2:44:33, 10.19s/it]
939it [2:44:43, 10.19s/it]
940it [2:44:54, 10.18s/it]
941it [2:45:04, 10.19s/it]
942it [2:45:14, 10.18s/it]
943it [2:45:24, 10.19s/it]
944it [2:45:34, 10.19s/it]
945it [2:45:44, 10.17s/it]
946it [2:45:55, 10.16s/it]
947it [2:46:05, 10.17s/it]
948it [2:46:15, 10.17s/it]
949it [2:46:25, 10.17s/it]
950it [2:46:35, 10.17s/it]
951it [2:46:45, 10.17s/it]
952it [2:46:56, 10.18s/it]
953it [2:47:06, 10.15s/it]
954it [2:47:16, 10.16s/it]
955it [2:47:26, 10.16s/it]
956it [2:47:36, 10.18s/it]
957it [2:47:47, 10.20s/it]
958it [2:47:57, 10.21s/it]
959it [2:48:07, 10.20s/it]
960it [2:48:17, 10.20s/it]
961it [2:48:27, 10.22s/it]
962it [2:48:38, 10.21s/it]
963it [2:48:48, 10.22s/it]
964it [2:48:58, 10.19s/it]
965it [2:49:08, 10.19s/it]
966it [2:49:18, 10.19s/it]
967it [2:49:29, 10.18s/it]
968it [2:49:39, 10.21s/it]
969it [2:49:49, 10.21s/it]
970it [2:49:59, 10.21s/it]
971it [2:50:09, 10.21s/it]
972it [2:50:20, 10.23s/it]
973it [2:50:30, 10.21s/it]
974it [2:50:40, 10.19s/it]
975it [2:50:50, 10.19s/it]
976it [2:51:00, 10.21s/it]
977it [2:51:11, 10.19s/it]
978it [2:51:21, 10.20s/it]
979it [2:51:31, 10.19s/it]
980it [2:51:41, 10.20s/it]
981it [2:51:51, 10.18s/it]
982it [2:52:02, 10.19s/it]
983it [2:52:12, 10.18s/it]
984it [2:52:22, 10.18s/it]
985it [2:52:32, 10.20s/it]
986it [2:52:42, 10.19s/it]
987it [2:52:52, 10.19s/it]
988it [2:53:03, 10.17s/it]
989it [2:53:13, 10.17s/it]
990it [2:53:23, 10.18s/it]
991it [2:53:33, 10.19s/it]
992it [2:53:43, 10.19s/it]
993it [2:53:54, 10.19s/it]
994it [2:54:04, 10.19s/it]
995it [2:54:14, 10.19s/it]
996it [2:54:24, 10.20s/it]
997it [2:54:34, 10.21s/it]
998it [2:54:45, 10.21s/it]
999it [2:54:55, 10.20s/it]
1000it [2:55:05, 10.19s/it]
1000it [2:55:05, 10.51s/it]
Error counts:
cyclic_id: 0
cyclic_inchikey: 0
cyclic_scaffold: 0
cyclic_mwt: 0
cyclic_clogp: 0
cyclic_tpsa: 0
⏰ Completed process in 8:26:25.860537
0it [00:00, ?it/s]
1it [00:00, 4.90it/s]
2it [00:00, 6.76it/s]
3it [00:00, 7.82it/s]
4it [00:00, 8.40it/s]
5it [00:00, 8.81it/s]
6it [00:00, 9.07it/s]
7it [00:00, 9.24it/s]
8it [00:00, 9.31it/s]
9it [00:01, 9.36it/s]
10it [00:01, 9.42it/s]
11it [00:01, 9.47it/s]
12it [00:01, 9.52it/s]
13it [00:01, 9.53it/s]
14it [00:01, 9.54it/s]
15it [00:01, 9.57it/s]
16it [00:01, 9.59it/s]
17it [00:01, 9.59it/s]
18it [00:01, 9.57it/s]
19it [00:02, 9.57it/s]
20it [00:02, 9.57it/s]
21it [00:02, 9.55it/s]
22it [00:02, 9.54it/s]
23it [00:02, 9.53it/s]
24it [00:02, 9.51it/s]
25it [00:02, 9.53it/s]
26it [00:02, 9.57it/s]
27it [00:02, 9.54it/s]
28it [00:03, 9.53it/s]
29it [00:03, 9.55it/s]
30it [00:03, 9.53it/s]
31it [00:03, 9.56it/s]
32it [00:03, 9.55it/s]
33it [00:03, 9.55it/s]
34it [00:03, 9.51it/s]
35it [00:03, 9.55it/s]
36it [00:03, 9.57it/s]
37it [00:03, 9.53it/s]
38it [00:04, 9.53it/s]
39it [00:04, 9.53it/s]
40it [00:04, 9.49it/s]
41it [00:04, 9.49it/s]
42it [00:04, 9.53it/s]
43it [00:04, 9.57it/s]
44it [00:04, 9.56it/s]
45it [00:04, 9.56it/s]
46it [00:04, 9.55it/s]
47it [00:05, 9.50it/s]
48it [00:05, 9.50it/s]
49it [00:05, 9.53it/s]
50it [00:05, 9.54it/s]
51it [00:05, 9.53it/s]
52it [00:05, 9.52it/s]
53it [00:05, 9.53it/s]
54it [00:05, 9.56it/s]
55it [00:05, 9.54it/s]
56it [00:05, 9.51it/s]
57it [00:06, 9.52it/s]
58it [00:06, 9.52it/s]
59it [00:06, 9.48it/s]
60it [00:06, 9.48it/s]
61it [00:06, 9.48it/s]
62it [00:06, 9.49it/s]
63it [00:06, 9.53it/s]
64it [00:06, 9.48it/s]
65it [00:06, 9.51it/s]
66it [00:07, 9.51it/s]
67it [00:07, 9.48it/s]
68it [00:07, 9.49it/s]
69it [00:07, 9.49it/s]
70it [00:07, 9.50it/s]
71it [00:07, 9.49it/s]
72it [00:07, 9.51it/s]
73it [00:07, 9.48it/s]
74it [00:07, 9.53it/s]
75it [00:07, 9.57it/s]
76it [00:08, 9.55it/s]
77it [00:08, 9.56it/s]
78it [00:08, 9.55it/s]
79it [00:08, 9.59it/s]
80it [00:08, 9.55it/s]
81it [00:08, 9.54it/s]
82it [00:08, 9.53it/s]
83it [00:08, 9.56it/s]
84it [00:08, 9.57it/s]
85it [00:09, 9.53it/s]
86it [00:09, 9.56it/s]
87it [00:09, 9.55it/s]
88it [00:09, 9.52it/s]
89it [00:09, 9.55it/s]
90it [00:09, 9.55it/s]
91it [00:09, 9.52it/s]
92it [00:09, 9.56it/s]
93it [00:09, 9.57it/s]
94it [00:09, 9.52it/s]
95it [00:10, 9.56it/s]
96it [00:10, 9.57it/s]
97it [00:10, 9.60it/s]
98it [00:10, 9.62it/s]
99it [00:10, 9.60it/s]
100it [00:10, 9.60it/s]
101it [00:10, 9.61it/s]
102it [00:10, 9.62it/s]
103it [00:10, 9.64it/s]
104it [00:10, 9.59it/s]
105it [00:11, 9.58it/s]
106it [00:11, 9.61it/s]
107it [00:11, 9.57it/s]
108it [00:11, 9.58it/s]
109it [00:11, 9.56it/s]
110it [00:11, 9.53it/s]
111it [00:11, 9.57it/s]
112it [00:11, 9.56it/s]
113it [00:11, 9.60it/s]
114it [00:12, 9.61it/s]
115it [00:12, 9.61it/s]
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118it [00:12, 9.62it/s]
119it [00:12, 9.58it/s]
120it [00:12, 9.56it/s]
121it [00:12, 9.59it/s]
122it [00:12, 9.60it/s]
123it [00:12, 9.53it/s]
124it [00:13, 9.54it/s]
125it [00:13, 9.53it/s]
126it [00:13, 9.58it/s]
127it [00:13, 9.57it/s]
128it [00:13, 9.59it/s]
129it [00:13, 9.57it/s]
130it [00:13, 9.58it/s]
131it [00:13, 9.57it/s]
132it [00:13, 9.53it/s]
133it [00:14, 9.56it/s]
134it [00:14, 9.58it/s]
135it [00:14, 9.61it/s]
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137it [00:14, 9.62it/s]
138it [00:14, 9.60it/s]
139it [00:14, 9.56it/s]
140it [00:14, 9.55it/s]
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142it [00:14, 9.58it/s]
143it [00:15, 9.59it/s]
144it [00:15, 9.55it/s]
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147it [00:15, 9.59it/s]
148it [00:15, 9.52it/s]
149it [00:15, 9.52it/s]
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151it [00:15, 9.55it/s]
152it [00:16, 9.58it/s]
153it [00:16, 9.58it/s]
154it [00:16, 9.56it/s]
155it [00:16, 9.59it/s]
156it [00:16, 9.60it/s]
157it [00:16, 9.57it/s]
158it [00:16, 9.58it/s]
159it [00:16, 9.57it/s]
160it [00:16, 9.55it/s]
161it [00:16, 9.57it/s]
162it [00:17, 9.57it/s]
163it [00:17, 9.56it/s]
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165it [00:17, 9.60it/s]
166it [00:17, 9.59it/s]
167it [00:17, 9.60it/s]
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170it [00:17, 9.55it/s]
171it [00:17, 9.53it/s]
172it [00:18, 9.52it/s]
173it [00:18, 9.52it/s]
174it [00:18, 9.53it/s]
175it [00:18, 9.51it/s]
176it [00:18, 9.50it/s]
177it [00:18, 9.50it/s]
178it [00:18, 9.56it/s]
179it [00:18, 9.52it/s]
180it [00:18, 9.53it/s]
181it [00:19, 9.49it/s]
182it [00:19, 9.50it/s]
183it [00:19, 9.49it/s]
184it [00:19, 9.53it/s]
185it [00:19, 9.55it/s]
186it [00:19, 9.56it/s]
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Split counts:
train: 674000
test: 164000
validation: 162000
⏰ Completed process in 8:28:12.108351
++ date
+ echo 'Sat 2 Nov 00:22:10 GMT 2024 :: 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.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-0-1000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/train
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-0-1000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/train
++ date
+ echo 'Sat 2 Nov 00:22:10 GMT 2024 :: Saving train...'
Sat 2 Nov 00:22:10 GMT 2024 :: Saving train...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.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 00:23:08 GMT 2024 :: 20241101_peptides_6-12x100M/train/peptides_length-10_n-100000000_slice-0-1000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/test
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-0-1000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/test
++ date
+ echo 'Sat 2 Nov 00:23:08 GMT 2024 :: Saving test...'
Sat 2 Nov 00:23:08 GMT 2024 :: Saving test...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.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 00:23:32 GMT 2024 :: 20241101_peptides_6-12x100M/test/peptides_length-10_n-100000000_slice-0-1000000.csv.gz'
+ for split in train test validation
++ dirname 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz
+ split_dir=20241101_peptides_6-12x100M/validation
++ basename 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz .csv.gz
+ split_file=20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-0-1000000.csv.gz
+ mkdir -p 20241101_peptides_6-12x100M/validation
++ date
+ echo 'Sat 2 Nov 00:23:33 GMT 2024 :: Saving validation...'
Sat 2 Nov 00:23:33 GMT 2024 :: Saving validation...
+ zcat 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.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 00:23:57 GMT 2024 :: 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-0-1000000.csv.gz'
+ '[' -e 20241101_peptides_6-12x100M/validation/peptides_length-10_n-100000000_slice-0-1000000.csv.gz.success ']'
+ rm 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz 20241101_peptides_6-12x100M/peptides_length-10_n-100000000_slice-0-1000000.csv.gz.success
+ set +x
Sat 2 Nov 00:23:57 GMT 2024 > Peptide generation complete
|