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
To create multiple structure columns in a table:
- 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.
- Click a table or field name to select the table in which you wish to create new
- Switch to the Field tab of the dialog. Click Create Field.
- Select type Structure from the Create Field dialog. A name for the field is
assigned automatically, and may not be edited (see diagram).
- Click OK. The field list now shows four new fields, all uniformly named to belong
to the same set of structure columns.
- You may now connect any of these fields to form boxes as usual.
- 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
- 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.
- 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.
- 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.
- It is not (yet) possible to load an sd- or rdfile into any column other than the main
- Create a form and database as shown above. Register zero or one structures in either or
both boxes. Verify that the correct structures show up in the right places in both form
and table view.
- Verify that searches over a structure box hit only structures stored in that box.
- Create a multi-structure form and do searches involving one or
more sss, formula, or mol weight queries in one or both structure columns. Verify