AMBITDatabase HELP

How to calculate descriptors for chemical structures into database. (last revision - 14 June 2007)


All the queries below are applied to compounds in the database.
The results are not immediately displayed, but the compounds can be searched by Search option or descriptors retrieved by Advnced data retrieval option.

Generate SMILES/Fingerprints/Atom environment/3D

Generation of SMILES , fingerprints and data environments is a preprocessing, necessary for subsequent substructure and similarity searches. It has to be done once  for all compounds imported into the database.
Generation of 3D coordinates is done only for structures, imported without 3d coordinates.

Calculate descriptors

Calculates of descriptor values of selected descriptors for compounds in database and stores the values in the database. Values are calculated once and available for further searches. The list of available descriptors is here.

Calculate electronic descriptors

The same as above, but launches WinMOPAC to calculate electronic descriptors

Calculate distances between atoms

Preprocessing, necessary for the fast searches by distance between atoms (see Search option).

Clean up database

 Removes  duplicate structures.

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Developed (2006,2007) by Joanna Jaworska and Nina Jeliazkova for CEFIC-LRI