How to display molecules in a table (rather than in a group)

User b85e2e3247

16-11-2011 19:13:37

Hello,


I have a batch of molecules that I am trying to upload into excel but they are all displayed in one group (screenshot atached) and I need them to each be organized into their own table enrty so that excel upload each molecule to its own cell rather than a 'brick' of 30 or so molecules all in cell A1, for example.


 


Also, I am converting originally from ChemDraw files, is there any way to resave these so that I can open the marvinView file already in the desired tabular format?


 


I'm sure this isn't difficult but I would greatly appreciate any help.


Thank you,


Graham

User b85e2e3247

16-11-2011 19:24:02

The attached image is what I need to convert to:

ChemAxon 5433b8e56b

28-11-2011 15:48:23

Hi Graham,


unfortunatelly there is not any option in neither the MarvinSketch GUI nor in the molconvert parameters. Though it is a high priority to make it available from our tools, we did not have the capacity to implement it yet.


You can use the follwoing API elements in a Java code to convert this kind of multi component molecule files to multi molecule files:


MolImporter imp = new MolImporter(File,String);
Molecule m = imp.read();
imp.close();
Molecule[] frags = m.convertToFrags;

MolExporter exporter = new MolExporter(File,String); //String can be a format identifier
for (Molecule mol : frags){
    exporter.write(mol);
}
exporter.close();


Of course you need to catch some exception and handle them, but this is the fundamentally need code to do the conversion. After the conversion, the structures will be opened in separate cells, because they will be placed into separate molecule structures in the output.


I hope that helps.


Reagrds,
Istvan