Chemical Structures 2.2.0

Chemical Structures is a software which aims to provide a complete set of 3D molecular structures in CML format.

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What's new in Chemical Structures 2.2.0:

  • Bug fixes:
  • Copyright and contribution notices added
  • Compounds and directory are now sorted by alphabetic order
  • New version of Jmol included
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LICENSE TYPE:
BSD License 
USER RATING:
2.6/5 19
DEVELOPED BY:
Jerome Pansanel
HOMEPAGE:
chem-file.sourceforge.net
CATEGORY:
ROOT \ Science and Engineering \ Chemistry
3 Chemical Structures Screenshots:
Chemical StructuresChemical StructuresChemical Structures
Chemical Structures is a software which aims to provide a complete set of 3D molecular structures in CML format. As CML format permits to include more than a simple structure, each file contains also additional information, like molecular weight, boiling point, melting point or InChI code.

Each structure is generated with Ghemical, a free software for molecular modelling. The final structure is minimized with the MOPAC/PM3 method (v7-1.11). The name used is the IUPAC name. In some case, when the IUPAC name is too long, the common name is preferred. The formula, the mass and the exact mass are computed with OpenBabel, a free software for chemical data file convertion. Melting points and boiling points are values founded in the literature. In the case where the different values given in the literature are not concordent, a mean value is calculated. For each value, an error value is also provided.

What's New in This Release:

New style for the html pages
Many french translations added
Some spanish translations available
New structures (carbohydrates, i.e.)
The structure file are named with the usual name of the structure
Bug fixes
MicroFormat support
More documentation in Python modules
All webpages are xhtml1.0-strict compliant

Last updated on July 13th, 2009

#molecular structures #boiling point #melting point #3D #CML #chemical #molecular

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