ICM tables are capable of storing tens of thousands records. However, some problems operate with data sets so large that they do not fit in computer's memory. To work with such large amounts of data ICM uses the concept of Molsoft database (MOLT) files. Unlike many other table file formats, such as SDF, CSV and others, database files are optimized for fast search and other operations, like unique entry addition and diverse subset selection.

Database files do not provide all the functionality available for tables but they allow the user to organize large amounts of data, search data using various advanced criteria and share created data collections with other users. For large amounts of chemical data database files provide specialized chemical functionality.

ICM provides the following database file operations:

• create database files from SDF, CSV/TSV, SMILES files and from ICM tables;
• impose unique constraints on certain columns upon table creation to avoid redundancy;
• store multiple tables in a single file; rename, delete tables in a database file;
• search fast using advanced conditions, including advanced chemical search;
• select diverse subsets from chemical database files;
• browse database tables using flexible filtering and sorting conditions;
• directly edit/delete/insert entries in the database;
• export in popular formats, such as SDF (for chemistry) and CSV;
• export and import tables to and from Molcart.
• MOLT files containing 3D chemical conformers for RIDE, RIDGE, and GigaScreen

Chapter Contents:

• How to make a local database
• Browse Database
• Edit Database
• Query Local Database
• Molt files containing 3D conformers for docking with RIDE, RIDGE and GigaScreen