ruby

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http://www.chemexper.com/
ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound/CURRENT-Full/SDF/

http://sparc.chem.uga.edu/sparc/

http://openbabel.org/wiki/Main_Page

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It’s an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

http://www.ccl.net/cca/software/UNIX/babel/index.shtml

Open Babel: The Open Source Chemistry Toolbox
http://openbabel.org/wiki/Main_Page

Convert and manipulate chemical data files (development version)
Openbabel is a GPL and C++ rewrite of the ‘babel’ program to convert the
various file formats used in chemical software. The command-line interface
is mostly identical to the old ‘babel’ executable and recognizes these
file formats among many others:

Alchemy, ChemDraw, CML, GAMESS, Gaussian, HyperChem, MDL Isis and Molfile,
MOPAC, MPQC, PDB, SMILES and XYZ.

This package contains the static library and the header files.

Linux4Chemistry
http://www.redbrick.dcu.ie/~noel/linux4chemistry/linux4chemistry.py

In perl, I know that thera are many chemistry-related modules like Chemistry::File::SDF, Chemistry::File::smiles, and so on.
http://search.cpan.org/~itub/Chemistry-Smiles-0.13/Smiles.pm
http://search.cpan.org/~itub/Chemistry-File-SMILES-0.45/SMILES.pm
http://search.cpan.org/~brequesen/Chemistry-Artificial-SQL-0.01/lib/Chemistry/Artificial/SQL.pm

Ubuntu8.04安装XCrysDen
2008-05-23 10:33
准备软件:
1. sudo apt-get install openbabel
2. sudo apt-get install imagemagick
3. sudo dpkg -i whirlgif_3.04-1_i386.deb
4. sudo apt-get install lpr

安装命令
——–
1. tar zxvf xc-1.4.1bin-linuxPC-static.tar.gz
2. cd XCrySDen-1.4.1bin-static/
./xcConfigure.sh
3. relogin bashrc
. ~/.bashrc

chemruby
http://rubyforge.org/projects/molruby
This project aims at providing a cheminformatics tools shell and a simple plugin mechanism for extending the system with additional tools on an on-going basis.

openbabel 软件包文件清单
/usr/bin/babel
/usr/bin/obchiral
/usr/bin/obenergy
/usr/bin/obfit
/usr/bin/obgrep
/usr/bin/obminimize
/usr/bin/obprop
/usr/bin/obrotamer
/usr/bin/obrotate
/usr/bin/roundtrip
/usr/share/doc/openbabel/AUTHORS
/usr/share/doc/openbabel/FAQ.html
/usr/share/doc/openbabel/NEWS.gz
/usr/share/doc/openbabel/README
/usr/share/doc/openbabel/THANKS
/usr/share/doc/openbabel/changelog.Debian.gz
/usr/share/doc/openbabel/changelog.gz
/usr/share/doc/openbabel/copyright
/usr/share/man/man1/babel.1.gz
/usr/share/man/man1/obchiral.1.gz
/usr/share/man/man1/obfit.1.gz
/usr/share/man/man1/obgrep.1.gz
/usr/share/man/man1/obprop.1.gz
/usr/share/man/man1/obrotate.1.gz
/usr/share/openbabel/2.1.1/SMARTS_InteLigand.txt
/usr/share/openbabel/2.1.1/aromatic.txt
/usr/share/openbabel/2.1.1/atomtyp.txt
/usr/share/openbabel/2.1.1/bondtyp.txt
/usr/share/openbabel/2.1.1/element.txt
/usr/share/openbabel/2.1.1/ghemical.prm
/usr/share/openbabel/2.1.1/isotope-small.txt
/usr/share/openbabel/2.1.1/isotope.txt
/usr/share/openbabel/2.1.1/logp.txt
/usr/share/openbabel/2.1.1/mr.txt
/usr/share/openbabel/2.1.1/patterns.txt
/usr/share/openbabel/2.1.1/phmodel.txt
/usr/share/openbabel/2.1.1/psa.txt
/usr/share/openbabel/2.1.1/resdata.txt
/usr/share/openbabel/2.1.1/torlib.txt
/usr/share/openbabel/2.1.1/types.txt
/usr/share/povray/include/babel31.inc

http://sourceforge.net/project/showfiles.php?group_id=40728