There are numerous approaches used to store a molecular structure in a file format. One approach is called a mol file. Mol files are text files that contain information on the types and locations of atoms, the bond types used to connect these atoms as well as additional information describing tertiary structure.
Some example mol files are shown below:
The file name of an exported mol file is the same as the corresponding chemical's name. Thus, acetone's mol file will have the name 'acetone.mol'.
|Destination folder into which mol files will be written.
|Overwrite option - if checked, a new file will overwrite an existing file with the same name.
|List of chemicals for which mol files will be written.
|Options for adding the exported file's name to the list of associated documents of the corresponding chemical.
|Commands for selecting all chemicals, no chemicals, using bookmarks to select chemicals and using additional options to find a named chemical.
|Attribute used to identify chemicals, e.g., identifier, synonym, formula, etc.
|Only those chemicals containing substrings matching these entries will be displayed in the Entities listing.
|List of names to select from.
The following mol files were generated by exporting six chemicals (acetic acid, cyclohexanol, ethanol, ethyl acetate, n-hexane, toluene, vinyl chloride and vinyl fluoride).
|Estimating Chemical Properties
|a short video demonstrating how to estimate the physical properties of pure chemical using either Synapse or Cranium.
|Estimating Mixture Properties
|a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.
|Getting Started using Cranium
|provides a quick tour of Cranium's capabilities including physical property estimation and a discussion of structure editing.
|Getting Started using Synapse
|provides a quick tour of Synapse's capabilities including examples of chemical product design.