Projects with the tag “chemistry”

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.

bc2ld is a command line tool to translate molecular database files from BASECOL (obs. of Paris) to LAMDA format (Leiden University). This command line tool has academic use purposes.

The Chemistry Development Kit (CDK) is a Java library for bio- and chemoInformatics and computational chemistry. It is the basis of other projects like JChemPaint, SENECA and NMRShiftDB, and used in many, many other projects.

Chemical Entities of Biological Interest (ChEBI) is a freely available database of chemical compounds and other small molecular entities.

Collection of scripts converting structure data files into different formats (e.g. CTRL to POSCAR).

The Electron Pair Localization Function (EPLF) helps to understand chemical bonding in molecular systems [J. Chem. Phys., 121, 1725-1735 (2004)]. We propose in this program an analytical alternative.

Gabedit is a Graphical User Interface for Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PC Gamess and Q-Chem computational chemistry packages.

GaussSum parses the output of ADF, GAMESS, GAMESS-UK, and Gaussian to extract useful information: progress of geometry optimisation, UV/IR/Raman spectra, MO contributions and more.

ISMerALDa stands for "Interdisciplinary Science Management Database". ISMerALDa is designed to manage highly interdisciplinary scientific projects by structuring, documenting and sharing the project ideas and experimental results.

Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.

Professional periodic table of elements

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, biochemistry, or related areas.

Periodic table of the chemical elements for Java (J2ME) enabled devices. http://kenai.com/projects/periodic/pages/Home

Rhea is a reaction database, where all reaction participants are linked to the ChEBI database (Chemical Entities of Biological Interest). Rhea provides built-in validations that ensure both mass and charge balance of the reactions.

Chemical structure sketching tool, for use with various cheminformatics applications. Convenient to use and moderately sophisticated. Suitable for viewing, creating and editing MDL MOL files.