update guides for inserting terminal groups - #65
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Reviewer's GuideThis PR revises the terminal group insertion guide in the documentation by restructuring the example to support separate backbone, sidechain, and full polymer workflows, updating imports and the example polymer, and adding new featurizer use cases. Class diagram for updated featurizer usage with terminal groupsclassDiagram
class Polymer {
+from_psmiles(psmiles: str)
+backbone_terminal_groups: dict
+sidechain_terminal_groups: dict
}
class NumBackBoneFeaturizer
class BackBoneFeaturizer {
+BackBoneFeaturizer(featurizer)
}
class NumSideChainFeaturizer
class SideChainFeaturizer {
+SideChainFeaturizer(featurizer)
}
class FullPolymerFeaturizer {
+FullPolymerFeaturizer(featurizer)
}
class MultipleFeaturizer {
+MultipleFeaturizer(featurizers: list)
+featurize(polymer)
}
class NumRings
class NumAtoms
class NumHBondDonors
class TopologicalSurfaceArea
Polymer <|-- NumBackBoneFeaturizer
Polymer <|-- BackBoneFeaturizer
Polymer <|-- NumSideChainFeaturizer
Polymer <|-- SideChainFeaturizer
Polymer <|-- FullPolymerFeaturizer
MultipleFeaturizer o-- NumBackBoneFeaturizer
MultipleFeaturizer o-- BackBoneFeaturizer
MultipleFeaturizer o-- NumSideChainFeaturizer
MultipleFeaturizer o-- SideChainFeaturizer
MultipleFeaturizer o-- FullPolymerFeaturizer
BackBoneFeaturizer o-- NumRings
SideChainFeaturizer o-- NumAtoms
SideChainFeaturizer o-- NumHBondDonors
SideChainFeaturizer o-- TopologicalSurfaceArea
FullPolymerFeaturizer o-- NumAtoms
FullPolymerFeaturizer o-- NumHBondDonors
FullPolymerFeaturizer o-- TopologicalSurfaceArea
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Hey @sreekanth221998 - I've reviewed your changes and they look great!
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Please address the comments from this code review:
## Individual Comments
### Comment 1
<location> `docs/how_to_guides.md:189` </location>
<code_context>
-### Adding terminal groups to polymers (user has to specify the terminal groups)
+### Adding terminal groups to polymers (sidechain, backbone and full polymer)
+
+When working with polymers, you may want to add terminal groups to the polymer backbone or sidechains. This can be done by specifying the terminal groups in the `terminal_groups` attribute of the `Polymer` class.
```python
</code_context>
<issue_to_address>
Update reference to 'terminal_groups' attribute to match code example.
Update the sentence to reference 'backbone_terminal_groups' and 'sidechain_terminal_groups' instead of 'terminal_groups' to match the code.
</issue_to_address>Help me be more useful! Please click 👍 or 👎 on each comment and I'll use the feedback to improve your reviews.
| ### Adding terminal groups to polymers (user has to specify the terminal groups) | ||
| ### Adding terminal groups to polymers (sidechain, backbone and full polymer) | ||
|
|
||
| When working with polymers, you may want to add terminal groups to the polymer backbone or sidechains. This can be done by specifying the terminal groups in the `terminal_groups` attribute of the `Polymer` class. |
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issue: Update reference to 'terminal_groups' attribute to match code example.
Update the sentence to reference 'backbone_terminal_groups' and 'sidechain_terminal_groups' instead of 'terminal_groups' to match the code.
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Summary by Sourcery
Clarify and expand the guide for adding terminal groups to polymers by demonstrating separate backbone, sidechain, and full polymer workflows
Documentation: