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# Change Log | ||
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From v3.0.2 to v3.1.0 | ||
From v3.1.1 to v3.1.2 | ||
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## Fixes | ||
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- Fixed a bug in `QSPRDataset` where property transformations were not applied. | ||
- Fixed a bug where an attached standardizer would be refit when calling | ||
`QSPRModel.predictMols` with `use_applicability_domain=True`. | ||
- Fixed random seed not set in `FoldsFromDataSplit.iterFolds` for `ClusterSplit`. | ||
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## Changes | ||
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- renamed `PandasDataTable.transform` to `PandasDataTable.transformProperties` | ||
- moved `imputeProperties`, `dropEmptyProperties` and `hasProperty` from `MoleculeTable` | ||
to `PandasDataTable`. | ||
- removed `getProperties`, `addProperty`, `removeProperty`, now use `PandasDataTable` | ||
methods directly. | ||
- Since the way descriptors are saved has changed, this release is incompatible with | ||
previous data sets and models. However, these can be easily converted to the new | ||
format by adding | ||
a prefix with descriptor set name to the old descriptor tables. Feel free to contact | ||
us if you require assistance with this. | ||
- Due to some changes in `rdkit-2023.9.6`, the `add_rdkit` | ||
option for molecule tables temporarily might not work. | ||
This also affects the current ChemProp integration, which was not adapted to 2.0.0 yet. | ||
In order to prevent these issues, QSPRpred now forces rdkit version `rdkit-2023.9.5`, | ||
but we will be working on resolving these. | ||
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## New Features | ||
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- Descriptors are now saved with prefixes to indicate the descriptor sets. This reduces | ||
the chance of name collisions when using multiple descriptor sets. | ||
- Added new methods to `MoleculeTable` and `QSARDataset` for more fine-grained control | ||
of clearing, dropping and restoring of descriptor sets calculated for the dataset. | ||
- `dropDescriptorSets` will drop descriptors associated with the given descriptor | ||
sets. | ||
- `dropDescriptors` will drop individual descriptors associated with the given | ||
descriptor sets and properties. | ||
- All drop actions are restorable with `restoreDescriptorSets` unless explicitly | ||
cleared from the data set with the `clear` parameter of `dropDescriptorSets`. | ||
- Added a proper API for parallelization backend selection and configuration (see | ||
documentation of `ParallelGenerator` and `JITParallelGenerator` for more information). | ||
- Clusters can now be added to a `MoleculeTable` with `addClusters` and retrieved with | ||
`getClusters`, similar to scaffolds. | ||
- added a tutorial on model and data serialization | ||
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## Removed Features | ||
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- removed support for PyBoost since the project was abandoned by the original developers and is [no longer maintained](https://github.com/sb-ai-lab/Py-Boost/graphs/contributors) | ||
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