how can I get the title of substructures

[Sebastian Contreras]

Hi there

I have a question with the properties of substructures, I can get one property with st.property["name"], but can I use some like this to get the name of substructures. for example I want to get the name and docking score of 20 substructures (in one mae file) , for the docking is st.property["r_i_docking_score"], but (I believe) title is not a property, how can I get it?


best

Sebastian

[Mike Beachy]

Hi Sebastian -

Substructures have no titles. You can use the extractStructure() method to get a structure out of them, but the title won't be terribly meaningful.

But, from your question I think you might not be working with substructures but with different structures from a single file? In that case you just need to iterate over the structures in the file with a StructureReader and access the titles and docking scores from each.

Hope this helps,

Mike

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[Sebastian Contreras]

Thanks Mike, you're right I think substructure like structures in a single file. iterating the structure I do name=st.title and I get the different names

best

Sebastian

El domingo, 4 de mayo de 2014 10:22:11 UTC-4, Mike Beachy escribió:

Hi Sebastian -

Substructures have no titles. You can use the extractStructure() method to get a structure out of them, but the title won't be terribly meaningful.

But, from your question I think you might not be working with substructures but with different structures from a single file? In that case you just need to iterate over the structures in the file with a StructureReader and access the titles and docking scores from each.

Hope this helps,

Mike

On Sat, May 3, 2014 at 11:51 PM, Sebastian Contreras <sebastiancont...@gmail.com> wrote:

Hi there

I have a question with the properties of substructures, I can get one property with st.property["name"], but can I use some like this to get the name of substructures. for example I want to get the name and docking score of 20 substructures (in one mae file) , for the docking is st.property["r_i_docking_score"], but (I believe) title is not a property, how can I get it?


best

Sebastian

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