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PostPosted: Wed Apr 13, 2011 12:54 pm 
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Joined: Wed Apr 13, 2011 12:44 pm
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Hi,

I have got some questions and problems and I hope you can help!

1. I am going to screen a database of cca 1200 ligands to a pdb structure. Uploading them in Raccoon goes well. A question concerning maps -

The ligands contain a diverse set of atom types, is there a way I could learn what kind of maps are needed to be calculated so that I can write a proper gpf file? (The grid box I set using ADT)

2. When I am trying to "set directory" in VS generation panel, anything I choose, I get a message - the directory... is not accessible. The user is allowed to do all file operations. I tried directories in C:, in desktop, anything. All the time the same message.

Piotr


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PostPosted: Mon May 02, 2011 5:39 pm 
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Hi eire00,

1) Raccoon needs a GPF template only for the coordinates contained in the file, then it extract the atom types automatically for every ligand.

2) this is a known bug under Windows systems. I hope to release a quick fix for the next week.

Thank you for your patience and for using Raccoon,


Stefano


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PostPosted: Thu Mar 08, 2012 8:38 am 
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Hi Stefano,

I use Windows and have the same problems.
But the strange thing is: One day everything works fine, on other days i get the error messages

I am getting grey over this... :cry:


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PostPosted: Tue Apr 03, 2012 5:07 pm 
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Hi,

I'm really sorry for the inconveniences. I've experienced some weird and erratic behavior of Python on Windows in general, but I have no clues about the reasons behind them.
The only (poor) advice I can give you (for now) is to try again if it fails.

Stefano


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