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FilterReinserter should not inherit from ABCPipelineElement

Status: Open.

Bug

#185 In basf/MolPipeline;

· c-w-feldmann opened on Jul 4, 2025

Make example notebook of how to use MolPipeline with GHOST

Status: Open.

#178 In basf/MolPipeline;

· JochenSiegWork opened on May 22, 2025

Refactor MolToFingerprintPipelineElement

status: doingIssue is currently addressedIssue is currently addressed

Status: Open.

Task

#168 In basf/MolPipeline;

· c-w-feldmann opened on May 5, 2025

Create new mol2any element: RDKIT 2D Pharmacophore Fingerprints

Status: Open.

Feature

#148 In basf/MolPipeline;

· c-w-feldmann opened on Apr 10, 2025

Make notebooks runnable in google colab

Status: Open.

#142 In basf/MolPipeline;

· JochenSiegWork opened on Apr 7, 2025

Add support for feature union

status: doingIssue is currently addressedIssue is currently addressed

Status: Open.

Feature

#127 In basf/MolPipeline;

· c-w-feldmann opened on Feb 26, 2025

explainability vizualisation: scaling image size makes molecule depiction small and thin

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

Status: Open.

#126 In basf/MolPipeline;

· JochenSiegWork opened on Feb 25, 2025

Avoid identical computation in self tanimoto similarity

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

Status: Open.

Feature

#117 In basf/MolPipeline;

· JochenSiegWork opened on Jan 31, 2025

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

Extend to Chemprop 2.0.5

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

Status: Open.

#100 In basf/MolPipeline;

· c-w-feldmann opened on Oct 17, 2024

Get ML features via request/API call

type: enhancementNew feature or requestNew feature or request

Status: Open.

#99 In basf/MolPipeline;

· JochenSiegWork opened on Oct 16, 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