Chemistry Reference
In-Depth Information
structure
smiles
id
mw
added
TEXT
INTEGER
NUMERIC
TIMESTAMP
Figure 3.1
Simple entity relationship diagram for structure table.
timestamp into the
added
column. There are ways to improve the integ-
rity of the data in this table, using uniqueness constraints, sequences,
and user-defined functions to ensure proper SMILES syntax. These are
discussed in later chapters. A simple entity-relationship diagram for this
table is shown in Figure 3.1.
SQL is case-insensitive. Table names
structure
,
STRUCTURE
, or
Structure
each refer to the same table. Likewise, the command
Create
is the same as the command
CREATE
or
create
. If you wish to use case-
sensitive names for table, schema, or column names, use double quotes,
for example:
Create Table "aChemCompany".structure (
smiles Text,
"ID" Integer,
"MW" Numeric(6,2),
added Timestamp(0));
The data in the table is stored exactly as entered, preserving upper and
lower case. SQL command keywords, such as
Create
and
Integer
, are
arbitrarily shown in this topic with an initial capital letter when SQL com-
mands are shown.
3 . 4 I n s e r t
Data is inserted into a table using the SQL insert command. For example:
Insert Into achemcompany.structure (id, smiles, mw, added)
Values (1001, 'CC(=O)OC', 74.09, current_timestamp);
Notice that single quotes are required for text values and that the built-
in SQL function
current _ timestamp
can be used to supply a valid
timestamp. The order of the columns need not be the same as the order
used in the
create
command. However, the order of the data in the
Values
clause of the
Insert
command must correspond exactly with
the order of the columns as named in the command. There is a short-cut
syntax of the
Insert
command that does not require column names. It
should be avoided in favor of the syntax example above. There are other
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