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Rename dl_chylon to dl_chylearn

Status: Open.

#19 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on May 15, 2023

Enhance feature importance calculation

enhancementNew feature or requestNew feature or request

Status: Open.

#18 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on May 11, 2023

Add multiclass option for DDG classification

Status: Open.

#17 In EPiCs-group/obelix-ml-pipeline;

· CValse opened on Apr 28, 2023

Add ligand representation for DFT (and descriptor calculation) with solvation

enhancementNew feature or requestNew feature or request

Status: Open.

#16 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on Apr 21, 2023

Create .py and notebook for new objective: ligand class specific model

enhancementNew feature or requestNew feature or request

Status: Open.

#15 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on Apr 20, 2023

Add sensitivity analysis to data analysis notebook

enhancementNew feature or requestNew feature or request

Status: Open.

#14 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on Apr 20, 2023

Try generation of rdkit fingerprint from xyz's directly instead of SMILES

enhancementNew feature or requestNew feature or request

Status: Open.

#13 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on Apr 20, 2023

Model agnostic ML

enhancementNew feature or requestNew feature or request

Status: Open.

#4 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on Apr 5, 2023

Automated feature selection

enhancementNew feature or requestNew feature or request

Status: Open.

#2 In EPiCs-group/obelix-ml-pipeline;

· akalikadien opened on Apr 5, 2023