export of enumerated structures to the msketch page

When I enumerate a library a new mview window is created containing the library. I normally save the libray as sdf and pump this sdf into other tools for screening - such as a qsar tool.

Is there anyway that I can generate the enumerated library in the original msketch window rather than a new mview window ie. to replace the markush definition in msketch? or perhaps to swtich between the 2 in the msktch window?

Thanks,

Mike

    

Hi Mike,

You can select one individual cell in the enumeration results window, and press the Select button at the bottom of the window. It will copy the selected structure back to the sketcher window. You can go back to the original Markush structure by using the Undo button on the toolbar.

Is this the kind of behaviour you had in mind?

 

Best regards,

Szabolcs

thanks Szabolcs,

No

that's the problem - I'm interested in getting the whole library back into msketch. I don't want to select individual structures so there is no requirement for the mview window.

Does that make sense?

Mike

 

I see.

 

Currently it can be achieved in two steps:

1. Enumerate as usual and save results into a file.

2. Open the file in MSketch. A dialog will be shown for the range of records to open:

 

 

However, please note that it is impractical to work with too many molecules in msketch (dialog allows only 100 records). The viewer is much more capable of handling large SD files.

Is the above solution suitable for you?

If you find it cumbersome, we could add a checkbox to the enumeration dialog to create the records into a fused molecule straight away. But it surely will have limitations: only the first 100 molecules will be fused, and it is not suitable for Markush output. (For selected part enumeration.)

 

Best regards,

Szabolcs

Thanks Szabolcs,

The checkbox option would be preferable (with the 100 molecule limit).

I would like to avoid opening another window, saving, reopening etc...

Many thanks,

Mike

Hi Mike,

We scheduled this development for Marvin 5.4, which is due Q3-4 2010.

 

Best regards,

Szabolcs