mofchecker

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https://github.com/kjappelbaum/mofchecker/blob/edeec9a0ab6fac21eda2334275402f99cc1be5ee/src/mofchecker/checks/oms/__init__.py#L16

kjappelbaum

https://github.com/kjappelbaum/mofchecker/blob/edeec9a0ab6fac21eda2334275402f99cc1be5ee/src/mofchecker/checks/floating_solvent.py#L33-L37

kjappelbaum

https://github.com/kjappelbaum/mofchecker/blob/edeec9a0ab6fac21eda2334275402f99cc1be5ee/src/mofchecker/database/__init__.py#L3

kjappelbaum

CLI complains about bridges

2

... not being implemented for multigraph ``` [ Traceback (most recent call last): File "/Users/kevinmaikjablonka/miniconda3/envs/mofdscribe/bin/mofchecker", line 33, in sys.exit(load_entry_point('mofchecker', 'console_scripts', 'mofchecker')()) File "/Users/kevinmaikjablonka/miniconda3/envs/mofdscribe/lib/python3.8/site-packages/click/core.py", line 1128, in __call__ return self.main(*args, **kwargs)...

kjappelbaum

kjappelbaum

Linear N-N bridging units in linkers are flagged as undercoordinated

1

Hey Kevin! Seems N-N bridging units in linkers are flagged as undercoordinated. This might be related to #146. I attached an example for your reference. [NN_mof.cif.txt](https://github.com/kjappelbaum/mofchecker/files/7140127/NN_mof.cif.txt) P.S. I hope you...

Andrew-S-Rosen

undercoordinated N check is a bit to harsh on COFs

1

kjappelbaum

implement a check for presence of periodic system

1

to flag cases such as `ECUSIG_clean`

kjappelbaum

## Steps to reproduce the problem ``` mapper.lookup_symmetry_hash() Out[13]: [] ``` where mapper calls ``` mofcheckerdb.lookup_symmetry_hash( symmetry_hash ) ```

kjappelbaum

The intuition being that they (especially the zeo++ check) are not "basic" sanity checks. Not sure yet how a good API for this would look like. We could add the...

kjappelbaum