Structure diversity checker

ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling

https://enzyhtp-doc.readthedocs.io

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Structure diversity checker #125

Open shaoqx opened 10 months ago

shaoqx commented 10 months ago

We need a checker that tells us the diversity features of a structure. Such features would be:

Contain NCAA?
Contain metal?
Contain transition metal?
Contain missing loop?
Contain missing heavyatom?
Contain water?
Contain ligand?
etc...

shaoqx commented 9 months ago

Make sure this checker includes a warning when MSE appears - it is a residue that is normally an artifact of the crystallography. (It is used to help the X-RAY diffraction )