ORDerly

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When trust_labelling=False, we are identifying solvents as any molecule that doesn't contribute atoms to the products AND is part of our solvents_set. However, molecules that sometimes act as solvents can...

dswigh

Check only single step reactions being extracted

1

How do we check we're only extracting single step reactions?

dswigh

Update atom mapping and reactant detection logic

1

Atom mapping in the USPTO dataset was done using Indigo over 6 years ago (https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873), and better tools for atom mapping have since been created, e.g. rxn mapper (https://onlinelibrary.wiley.com/doi/10.1002/minf.202100138). Even...

dswigh

None should not be observed before data

3


Joearrowsmith

Set up molecule_names_list as dict instead of list

1

dswigh

Joearrowsmith

Joearrowsmith

Currently in our output dataframe we use a mixture of nans and nones, we should converge on one. possibly nan

Joearrowsmith

make the download script python native

1

Joearrowsmith

Currently we expect that all the solvents can be canonicalised. We should force this to be the case.

Joearrowsmith