Multiple Structures Per Record

… more flexible organization of your chemical data

Updated 16 Jun 98 for Alpha2


ChemFinder is built around the idea of a form which shows a single molecule or reaction and a collection of its data. The data may include pictures showing different representations, or subforms showing molecules from another table, but until now the main form has been limited to a single structure.

While this is convenient for many applications, there are situations which call for more than one structure in the same form, that is, in the same record of the database. For example, a table of transformations might need a "before" structure and an "after." A database of 3D models might benefit from having a 2D diagram alongside each model, such as illustrated here:

Each record in this database contains the 2D structure, the 3D structure, a picture of the 3D model, and text data.

In ChemFinder 5, in any table you can create as many structure columns in it as you wish. Each "structure column" actually represents four types of data: the molecule ID, connecting the structure to a record in a relational table; the structure itself, displayed as a diagram; and the formula and molecular weight, derived from the structure. You create all four at once with one click in the Field dialog.


Procedures

To create multiple structure columns in a table:

  1. In the Form Properties Database dialog, create or open a database. When you create a database in ChemFinder, a table called MolTable is automatically created, containing columns MOL_ID, Structure, Formula, and MolWeight. When you open a database, it may or may not have a moltable.
  2. Click a table or field name to select the table in which you wish to create new structure columns.
  3. Switch to the Field tab of the dialog. Click Create Field.
  4. Select type Structure from the Create Field dialog. A name for the field is assigned automatically, and may not be edited (see diagram).
  5. Click OK. The field list now shows four new fields, all uniformly named to belong to the same set of structure columns.
  6. You may now connect any of these fields to form boxes as usual.

Notes

  1. The only column actually created in the selected table of the database is the ID column, named "MOL_IDn," where n is assigned the next available value.
  2. Any column of long integers whose name starts with "mol_id" (case insensitive) followed optionally by an integer, is assumed to represent a column of structures. Such a column need not have been created by ChemFinder. All such columns in the same database share the same structure (.MST/.MSI) files, as there is only one set of these per database.
  3. Of the four structure columns, only the ID column may be deleted. When the ID column is deleted, the remaining three are automatically removed also.
  4. In the current program version, there is NO LONGER ANY limitation on searching multiple structure columns: you may enter structural queries for more than one structure column at the same time. For example, in the form shown above, you may draw structure queries in both structure boxes and then do a search which hits both queries in the same record.
  5. It is not (yet) possible to load an sd- or rdfile into any column other than the main (unnumbered) one.

Testing Suggestions