James Gayvert issues

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                                            James Gayvert

Standardizer writes atomic properties to mol

Is `standardize_mol` writing atomic properties to the mol object expected behavior? Here is a situation I came across: ``` import rdkit from chembl_structure_pipeline import standardizer smi = "CC1COCC[S@]1=O |&1:6|" mol...

AssertionError when importing on M1 Mac (installed from pip)

Hello, I pip installed numgrid in an ARM python 3.9.10 environment without any errors, however I receive the following error when I try to import the module: > import numgrid...

Update example for eomea with pyscf

Closes https://github.com/gayverjr/opencap/issues/52

Rotate CAP matrix into same ordering as TDMs rather than vice versa

Marginal gains at best in wall time, but maybe a bit more flexible