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Ligand Rotamer Control in Macther

Submitted by Hirbond on Tue, 2022-10-25 13:01
Category: 
Docking

I am trying to run matcher with several residue constraints, and have already benchmarked the constraints individually and combined. Problem is that my ligand has several rotamers and once I enable the rotamers consideration in the matcher, the match enumeration makes the run impractical. I could solve this by removing the ligand rotamer consideration for the constraints that don't need it. Is there a way to do this for individual constraints?

 

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Rosetta 3 - Applications

Setting pivots points for GenKIC

Submitted by almeida85 on Tue, 2022-10-25 02:32
Category: 
Non-Canonical Peptides

Hi all,

I want to use GenKIC to generate macrocycles of a peptide bound to a receptor with the anchor design approach. Previously, I used simple_cycpep_predict, from the command line, to generate the candidates, but not bound to the receptor.

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Rosetta 3 - Applications

Install Error in Google Colab

Submitted by TENY BAEK on Sun, 2022-10-16 21:09
Category: 
PyRosetta

 

PyRosetta is being tested one by one in Google Collaboration. "01.02-PyRosetta-Google-Drive-Usage-Example.ipynb"

When I checked the file above while running it on Google Collabor, I got an error as below.

The previous 01.01 went well without errors, but the error comes out as below.
(version is PyRosetta4.MinSizeRel.python37.linux.release-332.tar. )

Please look down and give me your opinion.

- OS type :  Windows
- OS version : 10
- OS arch (32 or 64bit) : 64bit

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PyRosetta - Build/Install

Academic address not verified during Rosie login

Submitted by schacherl on Fri, 2022-10-07 02:06
Category: 
ROSIE

HI there, I wanted to log in with my github credentials - but it says:

Academic address not verified during Rosie login

My Acadamic Institution is: Charité Universitaetsmedizin Berlin, the domain is charite.de. My email address is not set as private and was verified by github.

Thank you for your help.

 

Best regards,

Magdalena

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Forums: 
ROSIE - General

Academic address not verified during Rosie login

Submitted by Jean-Etienne on Thu, 2022-10-06 22:49
Category: 
ROSIE

Hello,

I received this error while trying to login to ROSIE : "Your GitHub account does not have verified academic email address!"

My institution name is the University of Strasbourg (France), and the domain Email is @unistra.fr

Best regards,

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ROSIE - General

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