The Chemistry Development Kit
Open source Java computational chemistry package which supports chemical structure drawing and the graphical layout of 2D chemical structures.
Frowns
Free chemoinformatics toolkit geared toward rapid development of chemistry related algorithms. Written in Python with a small portion written in C++.
OctetSource
Octet is a system of lightweight and interoperable molecular informatics components written in Java and released under Open Source Licenses. This site provides documentation, discussion, and news relating to Octet.
Open Babel
Open-source C++ library for molecule file conversion and pattern matching.
Molecular Modelling Toolkit (MMTK)
Free library for molecular modeling applications. Written in Python, with a few portions in C. Downloads, examples, documentation, and wiki.
Blue Obelisk
A group of chemists/programmers/informaticians who advocate the use of open source, open standards, and open data. Site includes a wiki, an algorithm dictionary, and a data repository for elements, isotopes, and aminoacids.
Jumbo
Free kit for processing XML+CML in chemistry. Java 1.4 code, XSLT stylesheets, legacy converters and tools. Also includes tools for generating C++, Python and some F90/5 from the schema.
JOELib
Free Java computational chemistry library with support for file conversion, SMARTS substructure search, QSAR descriptor calculation, and process/filter methods for molecular data sets.
pdb2vrml
Free C++ library for converting Protein Data Bank (PDB) files to Virtual Reality Modeling Language (VRML) worlds.
JChem
A Java based development tool for building portable chemical information systems.
Software Development Lohninger
Software and programming components for Delphi and C++Builder covering mathematics, statistics, scientific graphing, and chemistry.
PerlMol
Free Perl modules for molecular chemistry. Tutorial, reference manual, downloads and mailing list.
PDB2VRML
Free Perl module for converting PDB files to VRML for 3D visualization.
CACTVS System
A distributed client/server system for the computation, management, analysis and visualization of chemical information of any type. Tool collection for several Unix flavors; some of the tools are distributed freely in precompiled form.
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