Skip to content

Instantly share code, notes, and snippets.

@johnmay
Created October 26, 2021 19:01
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save johnmay/fa3876547487eee76bf3ad1ee1181188 to your computer and use it in GitHub Desktop.
Save johnmay/fa3876547487eee76bf3ad1ee1181188 to your computer and use it in GitHub Desktop.
[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
$$$$
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment