11.3 Database commands
These commands are useful to manage the databases trough a script.
DBCLOSE (UINT)Handle
Close a database and release its resources.
Parameters: | ||
Handle |
It's the database handle returned by the DbOpen command. |
Return values:
If it fails (e.g. the database is already closed or the handle is invalid), 0
(false) is returned, otherwise 1 (true) is set.
Example:
DBCLOSE 13423
See also:
DbCreate, DbOpen, DbGet, DbGetId.
DBCREATE (CHAR)FileName (CHAR)DbaseFormat
(CHAR)MolFormat (CHAR)MolCompression (INT)Flags
Create a new empty database. Please remember that you need call the DbOpen
function to change the database contents after its creation.
Parameters: | ||||||||||
FileName | File name or directory name with or without full path. The extension is added automatically. | |||||||||
DbaseFormat | Database format. The allowed keywords are: | |||||||||
|
||||||||||
MolFormat | Default molecule format (see -f command line option). This field is ignored by SD files. | |||||||||
MolCompression | Default molecule compression (NONE, BZIP2, GZIP, POWERPACKER, ZCOMPRESS). This field is ignored by File and Sdf database format. | |||||||||
Flags |
Default database flags. These flags can be combined
with the OR operator.
|
Return values:
Error code if it fails.
Example:
DBCREATE "NewDatabase" zip pdb
none 0
See also:
DbClose, DbOpen, DbGet, DbGetId.
DBGET (UINT)Handle (CHAR)MolName
(MCHAR)Mode
Extract a molecule from the database specifying its name.
Parameters: | ||||||||||
Handle |
It's the database handle returned by the DbOpen command. |
|||||||||
MolName | Name of the molecule to extract (with the file extension). | |||||||||
Mode |
It's the extraction mode, that can be:
|
Return values:
If it fails (e.g. the database handle is invalid or the molecule name is wrong), 0
(false) is returned, otherwise 1 (true) is set.
Example:
DBGET 13423 Water.iff Replace
See also:
DbOpen, DbClose, DbGetId.
DBGETID (UINT)Handle (CHAR)MolID
(MCHAR)Mode
Extract a molecule from the database specifying its identification number
(ID). Each database record has an ID that is a progressive number starting from
zero to the total number of record minus one. To obtain the total number of
molecules in a database, see the DbInfo command.
Parameters: | ||||||||||
Handle |
It's the database handle returned by the DbOpen command. |
|||||||||
MolID | Molecule identification number. | |||||||||
Mode |
It's the extraction mode, that can be:
|
Return values:
If it fails (e.g. the database handle is invalid or the molecule name is wrong), 0
(false) is returned, otherwise 1 (true) is set.
Example:
DBGETID 13423 4 Replace
See also:
DbOpen, DbClose, DbGet,
DbInfo.
DBINFO (UINT)Handle (MCHAR)Variable
Obtain the value of a database variable.
Parameters: | ||||||||||||||||
Handle |
Database handle returned by the DbOpen command. |
|||||||||||||||
Variable |
Database system variable. It can be:
|
Return values:
If the database exists, the variable value is returned.
Example:
DBINFO 26123 MOLECULES
See also:
DbClose, DbGet, DbGetId,
DbOpen.
DBOPEN (CHAR)DbName
Open an existing database. This command is required to access (read and
write operation) to an existing database.
Parameters: | ||
DbName |
Database file name whit full path. |
Return values:
If the database exists, its handle is returned, otherwise the function returns 0
(error condition).
Example:
DBOPEN "Vega\Data\Fragments\Solvents.zip"
See also:
DbClose, DbCreate, DbGet, DbGetId,
DbInfo.