📝 "Decision tree"

👤 Jennifer HY Lin (@jhylin)

🔗 https://jhylin.github.io/Data_in_life_blog/posts/16_ML2-1_Decision_tree/2_data_prep_tran.html

#pyladies #python #machinelearningprojects #treemodels #datapreprocessing #chembldatabase #pandas #rdkit #datamol

I went for a deeper dive this time looking at building a decision tree... it ended up with:

Post 1 - data collection from ChEMBL database using web resource client (https://jhylin.github.io/Data_in_life_blog/posts/16_ML2-1_Decision_tree/1_data_col_prep.html)

Post 2 - more data preprocessing and transformation (https://jhylin.github.io/Data_in_life_blog/posts/16_ML2-1_Decision_tree/2_data_prep_tran.html)

Post 3 - building decision tree model using scikit-learn & estimating experimental errors (https://jhylin.github.io/Data_in_life_blog/posts/16_ML2-1_Decision_tree/3_model_build.html)

#ml #decisiontree #scikitlearn #pandas #rdkit #datamol #cheminformatics #seaborn #graphviz #dtreeviz #python

📝 "Molecular visualisation (Molviz) web application"

👤 Jennifer HY Lin (@jhylin)

🔗 https://jhylin.github.io/Data_in_life_blog/posts/15_Molviz/itables.html

#pyladies #python #datamol #pandas #polars #itables

📝 "Molecular visualisation (Molviz) web application"

👤 Jennifer HY Lin (@jhylin)

🔗 https://jhylin.github.io/Data_in_life_blog/posts/15_Molviz/Molviz.html

#pyladies #python #datamol #shiny #pandas #polars #itables

Here's another web app built aiming towards non-coding lab chemists (my two cents towards this) - https://jhylin.github.io/Data_in_life_blog/posts/15_Molviz/Molviz.html

Quick features of the app:
- viewing and highlighting substructures in 2D compound images (for deployed version)
- viewing, saving and highlighting 2D images (for localhost version)

For interactive data table part: https://jhylin.github.io/Data_in_life_blog/posts/15_Molviz/itables.html

Big thanks to #rdkit, #datamol, #pyshiny, #itables, #pandas, #polars & #python.

📝 "Working with scaffolds in small molecules"

👤 Jennifer HY Lin (@jhylin)

🔗 https://jhylin.github.io/Data_in_life_blog/posts/14_Scaffolds_in_small_molecules/chembl_anti-inf_data_prep_current.html

#pyladies #python #rdkit #datamol #pandas #polars #cheminformatics