Free organic chemistry software for linux

Chemistry::SQL is an access database functions module.

SYNOPSIS

use strict;
use Chemistry::SQL;
use Chemistry::Artificial::SQL;

my $db_name = $ARGV[0];
my $file = $ARGV[1];

my $db1 = Chemistry::SQL::new(db_host=>"127.0.0.1",db_user=>"root",db_port=>"3306",db_pwd=>"",
db_name=>$db_name,db_driver=>"mysql");
if ($db1->db_exist)
{ $db1->connect_db;
$db1->del_tables;
$db1->create_tables_mysql;
$db1->inscomp_from_file("$file");
}
else
{
$db1->create_db;
$db1->connect_db;
$db1->create_tables_mysql;
$db1->inscomp_from_file("$file");
}
# Reaction Insertion

my $qart = Chemistry::Artificial::SQL::new($db1);
my $qr =$qart->q_reaccion(C=CC=C.C=C>>C1=CCCCC1,smiles);
$db1->reactionsert($qr,"","0");

This package provides the necessary functions to interact with the database. The methods implemented in this module are oriented to give users control of the database without knowing how to use SQL queries.

Kemistry is a collection of chemical applications for the K Desktop Environment (release 3.x).

Originally the applications were distributed in a single source package, but currently every application is distributed in a standalone package. The available applications are

* KMolCalc - molecular weight and elemental composition calculator
* KemBabel - a file conversion program based on Open Babel

The Bioinformatics Benchmark System is an attempt to build a reasonable testing framework, tests, and data, to enable end users and vendors to probe the performance of their systems.

What we are trying to do is to create a framework for testing, and a core set of tests that all may download and use to probe specific elements of systems performance.

Moreover, the source to these tests are available under GPL, and are hosted on Bioinformatics.org and Scalable Informatics LLC The idea is to enable end users, consumers, systems developers, and others to easily build and use meaningful tests for measurement and tuning reasons.

Joe Landman from Scalable Informatics LLC conceived the idea and wrote the original codes. We are looking for additional benchmark code suggestions, tests, data sets, etc.

Current baseline tests are several NCBI BLAST runs, several HMMer runs, and a variety of others. We plan to include ClustalW, X!Tandem, various chemistry, dynamics, and related tests, as well as several others.

Tests such as LINPACK or HPL simply do not provide meaningful performance indicators or predictive models for high performance informatics. Unfortunately, nor do a number of more recent and focused tests.

This is a problem as LINPACK and HPL specifically test the performance on various matrix operations, where you have effectively regular memory access patterns, and specific mathematical operations.

These codes are most useful for comparison to codes with heavy floating point operations, and interleaved memory traffic. These codes were not designed for comprehensive systems benchmarking, where disk I/O, memory latency, and other factors all contribute to the performance issues.

The best tests are the ones that are most similar to the codes you will run on the machine. The tests themselves should be reasonable approximations to a real execution of your code, using real data. You may need to pare it back in order to get realistic run times.

You should have a reasonable subset of data sizes. A single test does not tell you how your system scales, and one of the reasons for the existance of this test is specifically to allow you to test the performance while you increase various aspects of the workload.

You rarely get a quiescent system in a cluster, so we would recommend that you try to run in as realistic an operating environment as possible. A baseline in a quiescent system is fine, but it may set your expectations unreasonably.
top

GenChemLab is an OpenGL-based application intended to simulate several common general chemistry exercises. It is meant to be used to help students prepare for actual lab experience. It could also be used in cases where laboratory facilites are not accessible, for instance in K-12 schools or home schooling.

At present, supported experiments include titration, calorimetry, freezing point depression, vapor pressure, and spectrophotometry.

XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. XDrawChem is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft).
It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry applications, and it can create images in popular formats like PNG and EPS. XDrawChem has been tested on Linux, SGI IRIX 6.5, Sun Solaris, Mac OS X, and Windows.
Main features:
- 100% compatible Windows 95/98/NT version
- Fixed length, fixed angle drawing.
- Automatic alignment of figures. Detects structures, text, and arrows and places them automatically.
- Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in built-in library.
- Can retrieve structures from a network database based on CAS number, formula, or name.
- Can draw symbols such as partial charge, radicals, etc.
- Can read MDL Molfiles, CML [Chemical Markup Language, defined in J. Chem. Inf. Comput. Sci.39(1999), 928-942], ChemDraw(TM) binary format, ChemDraw(TM) XML text format.
- Can write MDL Molfiles, CML, ChemDraw(TM) XML text format.
- Can also read and write any format supported by the current release of OpenBabel.
- Can export pictures in PNG, Windows bitmap (*.bmp), Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG).
- Can generate 3-D structures with the help of the external program BUILD3D.
- Online help, including tool tips.
- 13C-NMR prediction, based on Bremser W, Mag. Res. Chem.23(4):271-275
- 1H-NMR prediction, based on additive rules and functional group lookup methods, described in Pretsch, Clerc, Seibl, Simon, "Tables of Spectral Data for Structure Determination of Organic Compounds", 2ed., 1989, Springer-Verlag
- Simple IR prediction.
- Simple pKa estimation.
- Octanol-water partition coefficient estimation.
- Reaction analysis: gas-phase enthalpy change estimate, 1H NMR and 13C NMR comparison.
- Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.

Chemistry::Artificial::Graphics is a graphic plot for artificial with database support.

SYNOPSIS

use strict;
use Chemistry::SQL;
use Chemistry::Artificial::Graphics;

my $dbname = $ARGV[0];
my $chaname = $ARGV[1];
my $file = $ARGV[2];
my $mode = $ARGV[3];

if (scalar(@ARGV)!=4)
{ print "Error in parameter number n";
print "perl chaplot.pl DB_NAME
CHA_NAME FILE_NAME MODE (svg | svg_static | text)n";
exit;
}
my $db1 =
Chemistry::SQL->new(db_host=>"127.0.0.1",db_user=>"root",db_port=>"3306",sb_pwd=>"",db_name=>"$dbname",db_driver=>"mysql");
$db1->connect_db;
my $pcha = Chemistry::Artificial::Graphics->new(db => $db1, width=> "800",height=>"600",radius=> "10",distanceh=>"200",file=> $file,
mode=> $mode);
$pcha->ch_plot("$chaname");

This package, along with Chemistry::SQL, includes all the necessary to generate graphics of the artificial chemistry in database.

Ghemical is a computational chemistry software package released under the GNU GPL. It means that full source code of the package is available, and users are free to study and modify the package. Ghemical is written in C++.
Ghemical project has a graphical user interface (which is based on GNOME), and it supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models [1] is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available.
Ghemical relies on external code to provide the quantum-mechanical calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package (Public Domain), and are included in the source distribution.
The MPQC package (GNU GPL) is used to provide ab initio methods: the methods based on Hartree-Fock theory are currently supported with basis sets ranging from STO-3G to 6-31G**.
The MPQC code is not included in the source distribution. In order to use the MPQC-based ab initio methods in Ghemical, you must first compile and install the MPQC program for your system, and then compile Ghemical using some specific settings that link the programs together; see the INSTALL file for more information. Ghemical also contains the OpenBabel package for import and export of many different file formats (as well as other tasks).
Installation
Once you have downloaded the latest release, you should extract all files from your archive file using "tar -zxvvf ghemical-1.00.tgz" or equivalently "gunzip ghemical-1.00.tgz; tar -xvvf ghemical-1.00.tar". After that please read the "INSTALL"-file you just extracted to get additional information.
Enhancements:
- bug fixes