Created
October 26, 2021 19:01
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[john@***** scratch]$ more tmp.txt | |
* Input_File: "tmp.inchi" | |
Structure: 1. (No struct name) | |
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H | |
AuxInfo=1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:6CCCCCN/rB:d1;s1;s2;d3;d4s5;/rC:;;;;;; | |
[john@talkie scratch]$ INCHI-1-BIN/linux/64bit/inchi-1 tmp.txt -OutputSDF output.sdf | |
InChI version 1, Software v. 1.06 (inchi-1 executable) | |
Linux 64-bit Build (gcc 4.8.5 20150623 (Red Hat 4.8.5-39)) of Dec 19 2020 21:02:16 | |
Opened log file 'tmp.txt.log' | |
Opened input file 'tmp.txt' | |
Opened output file 'output.sdf' | |
Opened problem file 'tmp.txt.prb' | |
The command line used: | |
"INCHI-1-BIN/linux/64bit/inchi-1 tmp.txt -OutputSDF output.sdf" | |
Output SDfile only without stereochemical information and atom coordinates | |
Input format: InChI AuxInfo (plain) | |
Output format: SDfile only | |
Timeout per structure: 60000 msec | |
Up to 1024 atoms per structure | |
End of file detected after structure #1. | |
Finished processing 1 structure: 0 errors, processing time 0:00:00.00 | |
[john@***** scratch]$ more output.sdf | |
Structure: 1 | |
Structure #1. | |
InChIV10 | |
6 6 0 0 0 0 0 0 0 0 1 V2000 | |
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 | |
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 | |
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 | |
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 | |
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 | |
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 | |
1 2 2 0 0 0 0 | |
1 3 1 0 0 0 0 | |
2 4 1 0 0 0 0 | |
3 5 2 0 0 0 0 | |
4 6 2 0 0 0 0 | |
5 6 1 0 0 0 0 | |
M END | |
$$$$ |
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