Database of compounds
The fifth possibility in Welcome screen (see Overview) gives access to a database of compounds where the user can obtain experimental values for the density, Enthalpy of vaporization and Free Energy of solvation.
Compounds can be searched by :
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By name
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By formula
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By SMILES notation
We provide as an experimental feature the access to a database of mass – density – Enthalpy of Vaporization – Free Energy of solvation, where the user can search for a molecule and get those values for then comparing to results of the CHARMM simulations.
The user can search molecules by name, formula or SMILES notation Wikipedia details.
Mass, Density come from PubChem, Free Energy by results provided by David Mobley et al. (Link)
The current database was designed using the SQL language, see bottom figure for a description of the tables an relationship between them.
The database is accessed either by :
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As an embedded file provided with the software that is accessed using the SQLite software.
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Or as a MySQL database that is hosted on a server and then accessed by Local or Internet connection.
The server database is read only, and the local database should be read/write (for the moment only read access is provided), so that the user can easily add new molecules, add missing values, etc...
Ideas of improvements : The user should have the possibility to propose new compounds or new values to the development team, then the online server-hosted database could grow interactively (of course after a checking procedure).
