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PhilippJunk / homelette

A unified and modular interface to homology modelling software
MIT License
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Add GMQE as template selection metric #3

Closed wt12318 closed 1 year ago

wt12318 commented 1 year ago

Hi,

Is possible to calculate GMQE (https://swissmodel.expasy.org/docs/help#GMQE ) before modeling ?. It is useful for template selection.

Thanks.

PhilippJunk commented 1 year ago

Hi,

GMQE is currently not implemented in the homelette package. Additionally, to the best of my knowledge, the source code for the calculation of GMQE does not seem to be available, so it will be difficult to integrate.

In general, homelette should be relatively easily extendable with custom routines, especially if they are implemented in python. A way to approach this would be to write a custom Alignment_Generator object (having it inherit from one of the existing ones if needed) and include a method for selection by some metric.