obrotamer(1) User's Reference Manual obrotamer(1)NAME
obrotamer -- generate conformer/rotamer coordinates
SYNOPSIS
obrotamer filename
DESCRIPTION
The obrotamer tool can be used as part of a conformational search by generating random isomers based on rotating dihedral angles. These
rotamers are not conformers -- that is, obrotamer does not perform geometry optimization after generating the rotamer structure. The obmini-
mize tool can do geometry optimization using molecular mechanics.
EXAMPLES
obrotamer baseconformer.sdf >rotamer1.sdf
Generate a random rotational isomer of baseconformer.sdf and write it to rotamer1.sdf
SEE ALSO babel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1).
The web pages for Open Babel can be found at: <http://openbabel.org/>
AUTHORS
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
Check Out this Related Man Page
OBGUI(1) User's Reference Manual OBGUI(1)NAME
obrotamer -- generate conformer/rotamer coordinates
SYNOPSIS
obrotamer
DESCRIPTION
The GUI interface is an alternative to using the command line and has the same capabilities. The functionality of the GUI mirrors that of
obabel(1).
SEE ALSO obabel(1).
The web pages for Open Babel can be found at: <http://openbabel.org/>
AUTHORS
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
hi folks
how do i output contents of file in standard output.
in my script, i say
x=`cat filename'
echo $x
below is the actual file
***********
asda afdf fdf sdf dsfsdfsd fds dsfdfsdfsdg ssgd sgdg
sdfsdgfsdg dgfd gsfd gs sdg sfdg s
in my script, i am trying to output the... (4 Replies)
Hey guys,
Ive recently started playing around on public access unix systems like sdf.lonestar.org. Ive always been interested in UNIX, but Ive never really had the time to do anything with it until now. What i want to know is advice on free (or cheap) OS's to use on new unix system, with my end... (2 Replies)
This is how my input file is .
< IM.OMNI #5.2.2 SMTP; 552 cq05c.my.corp.root: your "received:" header counts of 16 exceeds maximum setting 15>
adjsahdjas kasdks 91039 sdf
sdhsahsah dfkdsjf 23948 jfkdsljf
< IM.OMNI #3.2.2 SMTP; 552 cq05c.my.corp.root: your "received:" header counts of 16... (3 Replies)
I have an output from a database query on the unix standard output as under:
abc
dsagh
dsflsfds
dsfsdfsdfsd
sdf
sdfsd
sdfsd
sdfsdf
sdfsdfs
sdfsdf
sdfsdf
sdfsdf
sdfsdf
sdfsdf
sdfsdff
dsfsdf
sdfdf
sdf (8 Replies)
I have a file exep_file.txt with contents similar to,
xyx request 1329207.
sdf sedf sg gds request 1329207.
as as fa df sdf request 1329207.
xyx request 1329209.
sdf sedf sg gds request 1329209.
as as fa df sdf request 1329209.
I need an output like
1329207
1329209
... (2 Replies)
Hi All,
I am having a file with the delimiter '|^'.
File name:test_dlim.csv
I want to cut the first field of this using awk command.
I tried with the help of the following link:... (2 Replies)
Hello friends
Please help me to display the content of a file in specific aligned manner.
for ex.
the content of the file may be
>$TEST
WELCOME
HI
HELLO
UNIX
SHELL
SCRIPTING
>$
I want to display the content like
.
TEST WELCOME HI
HELLO ... (18 Replies)
I am working with autodock vina for virtual screening and docking with cygwin. Autodock vina generates conformers for multiple ligands. I want to make the complex of these conformers with receptor. e.g. I have 100 .pdbqt files form vina output and one receptor pdbqt file. By running command-
cut... (1 Reply)