I agree with sdf, the extra 2 lines appear. The alternate statements:
will both work. Of the two, I think the i+0 is a bit tricky, especially for people who don't know awk well, so I would choose int(i) and add a comment why it is required. Or perhaps add the int() to all 4 as elixir_sinari wrote and omit any confusing explanation. Good point about floats, however. I suppose one
could precondition all the data to truncate to integers, especially in this case ... cheers, drl
Anyone can help for filter the uniq record for below example? Thank you very much
Input file
20090503011111|test|abc
20090503011112|tet1|abc|def
20090503011112|test1|bcd|def
20090503011131|abc|abc
20090503011131|bbc|bcd
20090503011152|bcd|abc
20090503011151|abc|abc... (8 Replies)
Hi All,
I have a text file with the folowing content.
BANGALORE|1417|2010-02-04 08:41:04.174|dob|xxx
BANGALORE|1416|2010-02-04 08:23:19.566|dob|yyy
BANGALORE|1415|2010-02-04 08:20:14.497|dob|aaa
BANGALORE|1414|2010-02-04 08:19:40.065|dob|vvv
BANGALORE|1413|2010-02-04... (4 Replies)
I want to filter records in one of my file using AWK command (or anyother command). I am using the below code
awk -F@ '$1=="0003"&&"$2==20100402" print {$0}' $INPUT > $OUTPUT
I want to pass the 0003 and 20100402 values through a variable. How can I do this?
Any help is much... (1 Reply)
Hi,
I want to filter record from a file if the records in the second column matches the data in another file. I tried the below awk command but it filters the records in the filter file. I want the opposite, to include only the records in the filter file.
I tried this:
awk -F'|'... (8 Replies)
Reposting since I didnt not get any reply.
I have a problem while filtering records from a file. Can somebody help please?
For eg: Consider the below files
Record file:
0003@00000000000190@20100401@201004012010040120100401@003@... (1 Reply)
Dear all,
I am using awk to filter some data like this:-
awk 'NR==FNR{a;next}($1 in a)' FS=":" filter.dat data.dat >! out.dat where the filter and input data look like this:-
filter.dat...
n_o00j_1900_40_007195350_0:n_o00j_1940_40_007308526... (3 Replies)
I have a main file:
...
17,466971 0,095185 17,562156 id 676
17,466971 0,096694 17,563665 id 677
17,466971 0,09816 17,565131 id 678
17,466971 0,099625 17,566596 id 679
17,466971 0,101091 17,568062 id 680
17,466971 0,016175 17,483146 id... (4 Replies)
Dear friend,
I have a file 2 files with column wise
FILE_A
------------------------------
x,1,@
y,3,$
x,5,%
FILE_B
--------------------
x,1,@
i like to delete the all lines in FILE_A ,if first column available in FILE_B.
output (in FILE_A)
y,3,$
x,5,% (10 Replies)
I have file and process it and provide clean output.
input file
Device Symmetrix Name : 000A4
Device Symmetrix Name : 000A5
Device Symmetrix Name : 000A6
Device Symmetrix Name : 000A7
Device Symmetrix Name : 000A8
Device Symmetrix Name : 000A9
Device Symmetrix Name ... (10 Replies)
Hi Experts,
I have csv file with 30, 40 columns
Pasting just 2 column for problem description.
Need to print error if below combination is not present in file
check for column-1 (DocumentNumber) and filter columns where value in DocumentNumber field is same.
For all such rows, the field... (7 Replies)
Discussion started by: as7951
7 Replies
LEARN ABOUT DEBIAN
obrotate
obrotate(1) User's Reference Manual obrotate(1)NAME
obrotate -- batch-rotate dihedral angles matching SMARTS patterns
SYNOPSIS
obrotate 'SMARTS-pattern' filename atom1 atom2 atom3 atom4 angle
DESCRIPTION
The obrotate program rotates the torsional (dihedral) angle of a specified bond in molecules to that defined by the user. In other words, it
does the same as a user setting an angle in a molecular modelling package, but much faster and in batch mode (i.e. across multiple molecules
in a file).
The four atom IDs required are indexes into the SMARTS pattern, which starts at atom 0 (zero). The angle supplied is in degrees. The two
atoms used to set the dihedral angle <atom1> and <atom4> do not need to be connected to the atoms of the bond <atom2> and <atom3> in any way.
The order of the atoms matters -- the portion of the molecule attached to <atom1> and <atom2> remain fixed, but the portion bonded to <atom3>
and & <atom4> moves.
EXAMPLES
Let's say that you want to define the conformation of a large number of molecules with a pyridyl scaffold and substituted with an aliphatic
chain at the 3-position, for example for docking or 3D-QSAR purposes.
To set the value of the first dihedral angle to 90 degrees:
obrotate 'c1ccncc1CCC' pyridines.sdf 5 6 7 8 90
Here 6 and 7 define the bond to rotate in the SMARTS patter, i.e., c1-C and atoms 5 and 8 define the particular dihedral angle to rotate.
Since the atoms to define the dihedral do not need to be directly connected, the nitrogen in the pyridine can be used:
obrotate 'c1ccncc1CCC' pyridines.sdf 4 6 7 8 90
Keep the pyridyl ring fixed and moves the aliphatic chain:
obrotate 'c1ccncc1CCC' pyridines.sdf 5 6 7 8 90
Keep the aliphatic chain fixed and move the pyridyl ring:
obrotate 'c1ccncc1CCC' pyridines.sdf 8 7 6 5 90
SEE ALSO babel(1), obchiral(1), obfit(1), obgrep(1), obprop(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) 2001-2005 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