14.3 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, DBPUT.


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:

  
Keyword Description
File Directory/file database.
Sdf SD file.
Zip Zip archive.
  
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.

Value Description

0

None.
1 Write the connectivity if the molecule file format supports it.
2 Write the constraints if the molecule file format supports it.

Return values:
Error code if it fails.

Example:
DBCREATE   "NewDatabase"   zip   pdb   none   0

See also:
DBCLOSE, DBOPEN, DBGET, DBGETID, DBPUT.


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:

Mode Description
Add Append the extracted molecule to the current.
Replace Replace the current molecule.
Workspace Create a new workspace and extract the molecule to it.

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, DBPUT.


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:

Mode Description
Add Append the extracted molecule to the current.
Replace Replace the current molecule.
Workspace Create a new workspace and extract the molecule to it.

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, DBPUT.


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:

Variable Description
CurMolName The name of the latest processed molecule.
FileName Database file name with full path.
Format Database format (UNKNOWN, FILE, SDF, ZIP).
Molecules Number of molecules stored in the database.
MolFlags Flags for the default file formats:
1 = write the connectivity;
2 = write the constraints.
These flags can be combined with the OR logical operator.
MolFormat

Default file format of the stored molecules. It uses the same format naming of the -f command line option.

Return values:
If the database exists, the variable value is returned.

Example:
DBINFO   26123   MOLECULES

See also:
DBCLOSE, DBGET, DGETID, DBOPEN, DBPUT.


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, DBPUT.


DBPUT   (UINT)Handle   (CHAR)MolName
Put the current molecule in the specified database.

Parameters:
Handle   

It's the database handle returned by the DBOPEN command..

NolName  

Name of the molecule to put with the file extension, if the database format requires it (e.g. file and zip). If the molecule is already present in the database, it will be replaced by the new one (update mode).

Return values:
If it fails (e.g. the database handle is invalid), 0 (false) is returned, otherwise 1 (true) is set.

Example:
DBPUT   13182   "MyMolecule"

See also:
DBCLOSE, DBCREATE, DBGET, DBGETID, DBINFO, DBOPEN.


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