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Handle Models about pdbtbx HOT 2 CLOSED

douweschulte avatar douweschulte commented on August 21, 2024
Handle Models

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douweschulte avatar douweschulte commented on August 21, 2024

As of now Chimera and PyMol can both open the ensemble file, so I guess it was linked to #38. But the question remains how strict to be on validating of models, so do HETATMs also need to correspond to each other

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douweschulte avatar douweschulte commented on August 21, 2024

Based on the file format definition (v3.30) also the HETATMs should correspond, but I have seen examples where this is not the case. So I would propose to issue a LooseWarning when finding HETATMs that do not correspond.

This record is used only when more than one model appears in an entry. Generally, it is
employed mainly for NMR structures. The chemical connectivity should be the same for each
model. ATOM, HETATM, ANISOU, and TER records for each model structure and are
interspersed as needed between MODEL and ENDMDL records.

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