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1. Shell Programming and Scripting
Hello.
System : opensuse leap 42.3
I have a bash script that build a text file.
I would like the last command doing :
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print_cmd ::= some printing... (1 Reply)
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2. Shell Programming and Scripting
Could you please let me know the following? I have to find and check first day of each month. I do
fdt=`date +%d`
will it give me on AIX
"1" or "01"
I ask you because I couldn't make real test on first day and don't know
Thanks for contribution (4 Replies)
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3. UNIX for Dummies Questions & Answers
How to use "mailx" command to do e-mail reading the input file containing email address, where column 1 has name and column 2 containing “To” e-mail address
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4. AIX
I have searched many times but nothing found. Somebody help please :(:(:( (1 Reply)
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5. UNIX for Advanced & Expert Users
Hi, everyone.
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6. Shell Programming and Scripting
Hi,
I have line in input file as below:
3G_CENTRAL;INDONESIA_(M)_TELKOMSEL;SPECIAL_WORLD_GRP_7_FA_2_TELKOMSEL
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"1-Radon1-cMOC_deg"|"LDIndex"|"3G_CENTRAL|INDONESIA_(M)_TELKOMSEL"|LAST|"SPECIAL_WORLD_GRP_7_FA_2_TELKOMSEL"
Can someone... (7 Replies)
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Thanks!
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9. UNIX for Dummies Questions & Answers
Hi Friends,
Can any of you explain me about the below line of code?
mn_code=`env|grep "..mn"|awk -F"=" '{print $2}'`
Im not able to understand, what exactly it is doing :confused:
Any help would be useful for me.
Lokesha (4 Replies)
Discussion started by: Lokesha
4 Replies
obgrep(1) User's Reference Manual obgrep(1)
NAME
obgrep -- an advanced molecular search program using SMARTS
SYNOPSIS
obgrep [OPTIONS] 'SMARTS-pattern' filename
DESCRIPTION
The obgrep tool can be used to search for molecules inside multi-molecule database files (e.g., SMILES, SDF, etc.) or across multiple files.
OPTIONS
If only a filename is given, obgrep will attempt to guess the file type from the filename extension.
-c Print the number of matches
-f Full match, print matching-molecules only when the number of heavy atoms is also equal to the number of atoms in the SMARTS pattern
-i format
Specifies input and output format, see babel(1) for available formats
-n Only print the name of the molecules
-t # Print a molecule only if the pattern occurs # times inside the molecule
-v Invert the matching, print non-matching molecules
EXAMPLES
Note that in all examples, the SMARTS pattern is enclosed in single quotes '...' to ensure it is not changed by the shell.
Print all the molecules with a methylamine group:
obgrep 'CN' database.smi
Print all the molecules without a methylamine group:
obgrep -v 'CN' database.smi
Print the number of molecules without a methylamine group:
obgrep -v -c 'CN' database.smi
Print methylamine (if it exists in the file):
obgrep -f 'CN' database.smi
Print methylamine and/or methanol (if they exist):
obgrep -f 'C[N,O]' database.smi
Print all molecules with aromatic carbon in all SMILES files in the directory (i.e., *.smi)
obgrep 'c' *.smi
SEE ALSO
babel(1), obfit(1), obrotate(1).
The web pages for Open Babel can be found at: <http://openbabel.org/>
A guide for constructing SMARTS patterns can be found at: <http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html>
AUTHORS
The obgrep program was contributed by Fabien Fontaine
Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth-
ers who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHT
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL-
ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
Open Babel 2.2 July 4, 2008 Open Babel 2.2