I am using OSX. I have a multi-mol2 file (text file with coordinates and info for several molecules). An example of two molecules in the file is given below for molecule1 and molecule 2. The total file contains >50,000 molecules.
I would like to extract out and write to another file only the molecules that have a Grid Score < -30.0000. For the case below, it should only write for molecule1 (Grid Score = -43.6), but not molecule2 (Grid Score = -13.6).
Looking through the forum, I realized I need to do a paragraph grep or something analogous. The best I could determine is that I could use the awk command. But, I have no idea how to put in the condition for Grid Score < -30.
This is my first post, and I am very much an amateur. Any help to get me going in the right direction would be greatly appreciated. Forgive me if my post is not formatted correctly. Happy to take any criticism. Thanks.
Hi,
I'm trying to find pattern in log file. I'm using awk to search the pattern and print the paragraph. And it's not working well like I want.
The file actually is TCAP message, it has format like this :
...
...
...
*****************************************
INCOMING TCAP MESSAGE
At... (6 Replies)
Hi ,
Unix.com has been life saver for me I admit :)
I am trying to extract a paragraph based on matching pattern "CREATE TABLE " from a ddl file . The paragraphs are seperated by blank line .
Input file is
#cat zip.20080604.sql1
CONNECT TO TST103
SET SESSION_USER OPSDM002
... (2 Replies)
Hi,
Consider the following paragraph.
This is line1.
This is line2,
This is last line.
I need the output as
4:This is last line.
i.e The line after the blank line should be displayed along with line number.
I am a unix begineer.Any one please help me to solve this problem (3 Replies)
Hi,
I have read similar questions and I was not able to get a solution, so please help :)
I have two files:
1-Pattern file contains list of patterns
pattern1
pattern2
pattern3
pattern4
....
pattern#
2-input file in the format
>hdhfshsdfjhpattern1xmbxmbxnmv... (4 Replies)
Hi, I'm trying to output all text from the first paragraph in a file that contains a specific string through the last paragraph in that file that contains that string.
Previously, I was outputting just each paragraph with that search string with:
cat in_file | nawk '{RS=""; FS="\n";... (2 Replies)
Hi all,
The following lines are taken from a long paragraph:
Labels of output orbitals: RY* RY* RY* RY* RY* RY*
1\1\GINC-COMPUTE-1-3\SP\UB3LYP\6-31G\C2H5Cr1O1(1+,5)\LIUZHEN\19-Jan-20
10\0\\# ub3lyp/6-31G pop=(nbo,savenbo) gfprint\\E101GECP\\1,5\O,0,-1.7
... (1 Reply)
I know this is a challenging, its about comparing a 3 paragraph, from a whois command, i want to print what is the data that is not unique, example below is the admin phone and techphone, the rest is the same.it will print the correct and wrong
# whois google.com| sed -n '/Registry Registrant... (3 Replies)
Hello:
Have a very annoying problem:
Need to extract paragraphs with a specific string in them from a very large file
with a repeating record separator.
Example data: a file called test.out
CREATE VIEW view1
AS something
FROM table1 ,table2 as A, table3 (something FROM table4)
FROM... (15 Replies)
Hi,
Its been a long time since I have used Bash to write a script so am really struggling here. Need the gurus to help me out.
uname -a
Linux lxserv01 2.6.18-417.el5
i have a text file with blocks of code written in a similar manner
******* BEGIN MESSAGE *******
Station /... (12 Replies)
Discussion started by: dsid
12 Replies
LEARN ABOUT DEBIAN
sge_qstat
SGE_QSTAT(5) Sun Grid Engine File Formats SGE_QSTAT(5)NAME
sge_qstat - Sun Grid Engine default qstat file format
DESCRIPTION
sge_qstat defines the command line switches that will be used by qstat by default. If available, the default sge_qstat file is read and
processed by qstat(1).
There is a cluster global and a user private sge_qstat file. The user private file has the highest precedence and is followed by the clus-
ter global sge_qstat file. Command line switches used with qstat(1) override all switches contained in the user private or cluster global
sge_qstat file.
The format of the default files is:
o The default sge_qstat file may contain an arbitrary number of lines. Blank lines and lines with a '#' sign at the first column are
skipped. Each line not to be skipped may contain any qstat(1) option as described in the Sun Grid Engine Reference Manual. More than
one option per line is allowed.
EXAMPLES
The following is a simple example of a default sge_qstat file:
=====================================================
# Just show me my own running and suspended jobs
-s rs -u $user
=====================================================
Having defined a default sge_qstat file like this and using qstat as follows:
qstat
has the same effect as if qstat was executed with:
qstat -s rs -u <current_user>
FILES
<sge_root>/<cell>/common/sge_qstat global defaults file
$HOME/.sge_qstatuser private defaults file
SEE ALSO sge_intro(1), qstat(1), Sun Grid Engine Installation and Administration Guide
COPYRIGHT
See sge_intro(1) for a full statement of rights and permissions.
SGE 6.2u5 $Date$ SGE_QSTAT(5)