tmscoring
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Dapid
Python implementation of the TMscore program
Hi @Dapid I took the time to figure out how to get tmscoring running for iminuit >= 2.0.0. This would address https://github.com/Dapid/tmscoring/issues/9, https://github.com/Dapid/tmscoring/issues/1, and https://github.com/Dapid/tmscoring/issues/2. Could I request a new...
The tmscore library expects to work with iminuit 1.x.x version. When I try to run tmscore with iminuit 2.2.x version, it is giving an error saying wrong constructor being called....
Hello, looks like some well-written and organized code in this project--thanks for making it. I'm noticing different results depending on the order my filepaths are passed to `TMscoring`. Usually the...
Hello, your job is quite useful for me. I am wondering if this tool can support for computing GDT_TS和GDT_HA score?
When running the optimise function I am getting the following error: `dx, dy, dz, _ = np.mean(self.coord1 - self.coord2, axis=1) ValueError: operands could not be broadcast together with shapes (4,55)...
iminuit2 has some backwards-incompatible changes. The code should be updated, until then we are stuck with iminuit 1. https://iminuit.readthedocs.io/en/stable/changelog.html#december-7-2020
Hi David, I just installed tmscoring with "pip install tmscoring" First, it complained about the iminuit module to be missing so I installed it with "pip install iminuit" Now I...
Thanks for creating this useful repo! However the current implementation might indeed be missing a crucial step. A modification to add .sum(axis=0) at the end of the _rmsd function seems...
