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kjappelbaum / oximachine_featurizer

featurizing MOFs for the oximachine
MIT License
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Move the exclusion list to separate module and better indicate why they are excluded #1

Open kjappelbaum opened 4 years ago

kjappelbaum commented 4 years ago

Currently there is one long list in the class and I started mixing up structures that are excluded because they are special test structures, due to EDA or due to errors found in some previous iterations of the model. We should clean this in separate lists that we import from a separate module. Generally, in the longer run, this part of the code also needs to be fixed as it is really stupid and slow to loop over all this list for each structure. One can easily improve it quite a lot using e.g. sets.

kjappelbaum commented 4 years ago

Moved to separate module in https://github.com/kjappelbaum/mof_oxidation_states/commit/737e0ca4dd838f5b669f5b672fc973677795b0c3