ChemAzTech

Higher Edu - Research dev card
Development from the higher education and research community
  • Creation or important update: 31/03/10
  • Minor correction: 16/09/10
Keywords

ChemAzTech : chemical product library & management software

This software was developed (or is under development) within the higher education and research community. Its stability can vary (see fields below) and its working state is not guaranteed.
  • Web site
  • System: UNIX-like
  • Current version: 0.6a - 07-30-2010
  • License(s): GPL
  • Status: beta release, under development
  • Support: maintained, ongoing development
  • Designer(s): Rémy Dernat (CNRS, IBMM). Contributions are wellcome.
  • Contact designer(s): remy(_dot_)dernat(_at_)univ-montp1(_dot_)fr
  • Laboratory, service: IBMM

 

General software features

Chemical product library & management software

This software includes lots of features. Main objective is to involve a maximum of people around a single interface, avalaible from a browser. It's a freely OpenSource and powerfull tool based on existing OpenSource chemical softwares.
You can download and see documentation and sources on sourceforge : http://chemaztech.sourceforge.net

Main features :

  •  Manage chemical products (with structures, place of storage, references, experiment number...).
  •  Draw, édit structures with JChemPaint.
  •  See your molecules 3D with JMol, in 2D with JChemPaint (java) or with the python librairy OASA (SVG pictures)
  •   Search by sub-structures with MyChem.
  •  Automated threatment for mol properties, with Smiles codes, Inchi with MyChem.
  •   Import molecules from a single MOL file, or CDX (ChemDraw)** or all a database from a SDF file (eg : from ISIS/Base) **
  •   Extract CSV, export as PDF or XLS(X)...
  •  Manage storage and accounting.
  •  Manage users and groups and a visibility level for products

** These softwares are not OpenSource but are very usefull in chemistry.

Other softwares used by ChemAzTech are OpenSource, under GPL or LGPL for JMol and
JChemPaint (JChemPaint is associated to Chemistry Development Kit (CDK)).
Thus, I can use them as building blocks for ChemAzTech, without forgetting OpenBabel, which is an important component of MyChem and which I use to convert files CDX and the MOL into MOL2 for 3D visualization .

On plume : OpenBabel

Context in which the software is used

First of all, this software needs a LAMP (Linux Apache MySQL PHP) server with OpenBabel and MyChem. Then you will have to install java and python (+ OASA library). It's a powerfull software for the management of chemical products, but as you can see, you need a lot a lot of features on your server to install it.

It's a beta software. Use it at your own risks.