Matthew Holland

icon indicating an email [email protected]

icon company University of Oxford icon location Oxford icon location DPhil student in computational medicinal chemistry at the University of Oxford. BA & MSci in Natural Sciences from the University of Cambridge

Results 2 issues of Matthew Holland

get_atomic_charges not returning partial charges for ORCA calculations

**Describe the bug** get_atomic_charges() returns a list of 0s for ORCA calculations, when atomic charges are present in the .out file **To Reproduce** ``` mol = autode.Molecule(smiles='c1ncccc1', name='pyridine') calc =...

bug

Error when using with Plotly Subplots

3 comment

When trying to use molplotly to generate hover structures with a series of scatterplots generated using `make_subplots` (generated using different columns of a dataframe for the same RDKit molecule row),...