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Support Chemprop Multitask models

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: enhancementNew feature or requestNew feature or request

Status: Open.

#107 In basf/MolPipeline;

· c-w-feldmann opened on Nov 15, 2024

Pretrained Chemprop

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: enhancementNew feature or requestNew feature or request

Status: Open.

#98 In basf/MolPipeline;

· c-w-feldmann opened on Oct 11, 2024

add set/get_params to AutoToMol

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: bugSomething isn't workingSomething isn't working

Status: Open.

#89 In basf/MolPipeline;

· JochenSiegWork opened on Sep 13, 2024

 ·  

v1.0.0

Unittests: Chemprop - Combine Params to check

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: maintenanceImprovement of code or keeping the code up to dateImprovement of code or keeping the code up to date

Status: Open.

#80 In basf/MolPipeline;

· c-w-feldmann opened on Sep 4, 2024

 ·  

v1.0.0

Refactoring: move models defined in test_chemprop_pipeline.py to default_models.py

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: maintenanceImprovement of code or keeping the code up to dateImprovement of code or keeping the code up to date

Status: Open.

#79 In basf/MolPipeline;

· c-w-feldmann opened on Sep 3, 2024

 ·  

v1.0.0

Add Shields to Readme

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: enhancementNew feature or requestNew feature or request

Status: Open.

#76 In basf/MolPipeline;

· c-w-feldmann opened on Aug 29, 2024

 ·  

v1.0.0

Rename ChempropClassifier to ChempropBinaryClassifier

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: maintenanceImprovement of code or keeping the code up to dateImprovement of code or keeping the code up to date

Status: Open.

#75 In basf/MolPipeline;

· c-w-feldmann opened on Aug 28, 2024

 ·  

v1.0.0

Use SparseBitVect to construct csr_matrix

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: enhancementNew feature or requestNew feature or request

Status: Open.

#54 In basf/MolPipeline;

· c-w-feldmann opened on Jul 17, 2024

The option 'deep' in the method get_params triggers a different behaviour than sklearns implementation.

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: maintenanceImprovement of code or keeping the code up to dateImprovement of code or keeping the code up to date

Status: Open.

#28 In basf/MolPipeline;

· c-w-feldmann opened on Jun 18, 2024

 ·  

v1.0.0

RAM issue in MolToDescriptorPipelineElement when standardizer not None

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: enhancementNew feature or requestNew feature or request

Status: Open.

#23 In basf/MolPipeline;

· JochenSiegWork opened on Jun 14, 2024

More input validation for Pipeline.fit_transform etc.

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: maintenanceImprovement of code or keeping the code up to dateImprovement of code or keeping the code up to date

Status: Open.

#22 In basf/MolPipeline;

· JochenSiegWork opened on Jun 14, 2024

Uncertainty

status: backlogThings we will work on, but not right nowThings we will work on, but not right now

type: enhancementNew feature or requestNew feature or request

Status: Open.

#21 In basf/MolPipeline;

· c-w-feldmann opened on Jun 14, 2024