SHELL SCRIPT
Hi,
I have 3 separate files within a folder. Every File contains data in a single column like
File1 contains data
mayank
sushant
dheeraj
File2 contains
DSA_AT
MG_AT
FLAT_09
File3 contains data
123123
232323 (2 Replies)
Hi All,
Following is my requirement. I have searched the site and found some threads which has same queries, but non of them have any answer. I thought of posting it once more.
We are generating different reports through shell script after we finish our data load. Currently there are 7 such... (5 Replies)
Hi Unix Gurus,
I tried to convert the attached xhtml table content into csv file using unix shell script (lynx -dump filename) and got the below results:
Title ID Owner Priority Estimate Project Change Date Changed By
Complexity Create Date Created By Detail Estimate Total De tail... (6 Replies)
Hello,
:wall:
I have a 12 column csv file. I wish to delete the entire line if column 7 = hello and column 12 = goodbye. I have tried everything that I can find in all of my ref books.
I know this does not work
/^*,*,*,*,*,*,"hello",*,*,*,*,"goodbye"/d
Any ideas?
Thanks
Please... (2 Replies)
Hi All,
I woulk like thanks to all of you for your instant support. I am again in a trouble so move to here for solution. I want to add a new sheet or a new tab in a csv file means a singly csv file having two or more sheets. Please help me any help towards this should highly be appreciated.
... (3 Replies)
Hi,
I have file like below
apple,orange,pineapple,pappya,guva,avocado
want to store as
apple
orange
pineapple
pappya
I tried below command to seprate first field
command1: (3 Replies)
Hi I am writing a script which has multiple awk statements and each statement gives me a numeric count as an output.
I want those output to be stored in different cells of a csv file.
say 12 awk statements give 12 output and i want them in diffrenet cells of csv file.
Thank you guys..!! (4 Replies)
Hello,
I have a text file with space and tab (mixed) delimited file and need to convert into CSV.
# cat test.txt
/dev/rmt/tsmmt32 HP Ultrium 6-SCSI J3LZ 50:03:08:c0:02:72:c0:b5 F00272C0B5 0/0/6/1/1.145.17.255.0.0.0 /dev/rmt/c102t0d0BEST
/dev/rmt/tsmmt37 ... (6 Replies)
Hi, I am newbie in shell script.
I need your help to solve my problem.
Firstly, I have 2 files of csv and i want to compare of the contents then the output will be written in a new csv file.
File1:
SourceFile,DateTimeOriginal
/home/intannf/foto/IMG_0713.JPG,2015:02:17 11:14:07... (8 Replies)
I am running an ISQL command on Sybase DB and getting output of a query in an CSV file.
The issue is that all the data comes in to the same column, i want them to be separated in different columns.
SQL_COMMAND=command.sql
file=file.txt
formatFile=formatFile.txt
report=report.csv
echo... (1 Reply)
Discussion started by: Sharma331
1 Replies
LEARN ABOUT DEBIAN
pdb2pqr
PDB2PQR(1) PDB2PQR Manual PDB2PQR(1)NAME
pdb2pqr - Generate PQR files for use in electrostatics calculations
SYNOPSIS
pdb2pqr [--nodebump] [--noopt] [--chain] [--assign-only] [--clean] [--ffout=name] [--with-ph=ph] [--apbs-input] [--ligand=path]
[[--verbose] | [-v]] --ff=forcefield path output-path
pdb2pqr {--help | -h}
DESCRIPTION
pdb2pqr automates many of the common tasks of preparing structures for continuum electrostatics calculations, providing a utility for
converting protein files in PDB format (path) to PQR format (output-path). These tasks include:
o Adding a limited number of missing heavy atoms to biomolecular structures
o Determining side-chain pKas
o Placing missing hydrogens
o Optimizing the protein for favorable hydrogen bonding
o Assigning charge and radius parameters from a variety of force fields
OPTIONS
pdb2pqr accepts the following options:
--ff=forcefield
The forcefield to use. Current values are amber, charm, parse and tyl06.
--help, -h
Print a help message and exit.
--nodebump
Do not perform debumping operation.
--noopt
Do not perform hydrogen optimization.
--chain
Keep the chain ID in the output PQR file.
--assign-only
Only assigns charges to add atoms, debump, or optimize.
--clean
Do no optimization, atom addition, or parameter assignment, just return the original PDB file in alligned format.
--ffout=name
Instead of using the standard caninical naming scheme for residue and atom names, use the names from the given forcefield.
--with-ph=ph
Use propka to calculate pKas and apply them to the molecule given the pH value. Actual PropKa results will be output to
output-path.propka.
--apbs-input
Create an APBS input file based on the generated PQR file. Also create a Python pickle for using these parameters in other programs.
--ligand=path
Calculate the parameters for the ligand in MOL2 format at the given path. Pdb2pka must be compiled.
--verbose, -v
Print additional information to screen.
EXTENSIONS
Extensions add functionality to PDB2PQR and are called by passing a parameter to pdb2pqr. They put their results into files located in
output-path.
The following extensions can be used by pdb2pqr:
--phi
Print the per-residue backbone phi angle to output-path.phi.
--psi
Print the per-residue backbone psi angle to output-path.phi.
--hbond
Print a list of hygrogen bonds to output-path.hbond.
--chi
Print the per-residue backbone chi angle to output-path.chi.
--contact
Print a list of contacts to output-path.con.
--hbondwhatif
Print a list of hydrogen bonds to output-path.hbo.
--salt
Print a list of salt bridges to output-path.salt.
--rama
Print the per-residue phi and psi angles to outpath-path.rama.
CITING PDB2PQR
Please acknowledge your use of pdb2pqr by citing:
Dolinsky TJ, Nielsen JE, McCammon JA, Baker NA. PDB2PQR: an automated pipeline for the setup, execution, and analysis of Poisson-Boltzmann
electrostatics calculations. Nucleic Acids Research, 32, W665-W667 (2004).
SEE ALSO psize(1)AUTHOR
Manuel Prinz <debian@pinguinkiste.de>
Wrote this manpage for the Debian System.
COPYRIGHT
Copyright (C) 2008 Manuel Prinz
pdb2pqr 2008-06-04 PDB2PQR(1)