Improvement on molecule standardization steps
enhancementfix
## Changelogs
- Refactored `_standardize_mol` by simplifying the removal of salt, metal etc, standardized for both tautomeric and protomeric forms.
- Fix the activity cliff detection and exclude irrelevant rows.
- Minor changes on syntax and chemical space visualization.
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_Checklist:_
- [x] _Update the API documentation if a new function is added, or an existing one is deleted._
- [x] _Write concise and explanatory changelogs above._
- [x] _If possible, assign one of the following labels to the PR: `feature`, `fix` or `test` (or ask a maintainer to do it for you)._
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This PR is for updating the standardization steps in molecule curation steps.
合并状态:已合并 合并于 2024-07-30 关闭于 2024-07-30 1 条评论