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
Product's homepage
What's New in This Release: [ read full changelog ]
Bug fixes:
· Copyright and contribution notices added
· Compounds and directory are now sorted by alphabetic order
· New version of Jmol included
New categories:
· Natural products
· Peptides
New structures:
· 4-Aminobutanoic acid
· Tetrahydropyran
· Pyrrol-2-one
· 1,5-Dihydro-2H-pyrrol-2-one
· Norepinephrine
· Coelenterazine
· D-Luciferin
· R-Adrenaline
· Aspartame
· Traditionnal Chinese translation added
· The build system has been updated. The out-of-source build is now supported.
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