Adding updates for 1.5.0 release #18
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rxnutils/routes/base.py
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| @@ -24,14 +24,14 @@ | |||
| class SynthesisRoute: | |||
| """ | |||
| This encapsulates a synthesis route or a reaction tree. | |||
| It provides convenient methods for assigning atom-mapping | |||
| It provide convinient methods for assigning atom-mapping | |||
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| It provide convinient methods for assigning atom-mapping | |
| It provides convenient methods for assigning atom-mapping |
rxnutils/routes/base.py
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| to the reactions, and for providing reaction-level data | ||
| of the route | ||
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| It is typically initiallized by one of the readers in the | ||
| `rxnutils.routes.readers` module. | ||
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| The tree depth and the forward step are automatically assigned | ||
| The tree depth and the forward step is automatically assigned |
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| The tree depth and the forward step is automatically assigned | |
| The tree depth and the forward step are automatically assigned |
rxnutils/routes/base.py
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| ) -> None: | ||
| """ | ||
| Assign atom-mapping to each reaction in the route and | ||
| ensure that is consistent from root compound and throughout | ||
| ensure that is is consistent from root compound and throughout |
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| ensure that is is consistent from root compound and throughout | |
| ensure that is consistent from root compound and throughout |
anniewesterlund
approved these changes
May 27, 2024
CKannas
approved these changes
May 27, 2024
| def _get_atom_identifier(atom: Chem.rdchem.Atom) -> str: | ||
| """ | ||
| Get atom identifier for neighborhood identification. | ||
| The identifier is either the atom-map number if available, otherwise the symbol. |
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| The identifier is either the atom-map number if available, otherwise the symbol. | |
| The identifier is either the atom-map number if available, otherwise the symbol. | |
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| :param product_tagged_tokens: tokens of product tagged with [<atom>:1] | ||
| :param product_untagged_tokens: tokens of the untagged product | ||
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