[Cdk-devel] [ cdk-Feature Requests-1473698 ] Method to return writable formats given some data features

[SourceForge.net <no...@so...>]

Feature Requests item #1473698, was opened at 2006-04-20 10:02
Message generated for change (Comment added) made by nobody
You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=370024&aid=1473698&group_id=20024

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: cdk.io
Group: None
Status: Open
Priority: 5
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Egon Willighagen (egonw)
Summary: Method to return writable formats given some data features

Initial Comment:
It would be nice to have a WriterFactory with a 
method findWriter(int dataFeatures) that would return 
a list of writable ChemFormats, that is, an 
IChemFormat[] array for which the CDK has a writer, 
and which can write data with the given data 
features.

This could be implemented by first defining a set of 
data features, e.g. using a constants class:

public class CDKIOConstants {
  final static int HAS_3DCOORDINATES = 1;
  final static int HAS_2DCOORDINATES = 2;
  final static int HAS_CRYSTALS = 4;
  final static int HAS_REACTIONS = 8;
  // etc
}

Not every format can hold every data feature. E.g. a 
XYZ file cannot hold reactions, and a MDL molfile 
cannot hold crystal structures.

The findWriter(int features) would use a second 
method findChemFormat(int features) which would 
return *all* formats that can hold the specified data 
features. The findWriter() method would iterate over 
those, and return only those for which a writer is 
available in the CDK.

Helper methods in the ChemObject *Manipulator classes 
should have methods like extractDataFeatures() which 
will return a int indicating which data features are 
present in the ChemObject. The int returned will use 
the constants from CDKIOConstants using the 2^x 
scheme so that boolean operators can be used to query 
the returned int.

----------------------------------------------------------------------

Comment By: Nobody/Anonymous (nobody)
Date: 2006-05-25 06:39

Message:
Logged In: NO 

Ok, added this functionality, with CDKIOConstants is 
cdk.tools.DataFeatures. Also, I only implemented (not 
tested) the WriterFactory.findChemFormats(int features), 
as instantiating the writer is trivial given the class 
name.

----------------------------------------------------------------------

You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=370024&aid=1473698&group_id=20024