Patrick Walters PatWalters
PatWalters
/ depict_ppis.py
Created
November 14, 2025 03:16
Code generated by LLMs to depict proton pump inhibitors
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| ### Code from GPT-5 | |
| from rdkit import Chem | |
| from rdkit.Chem import Draw | |
| # 1. Names (for legends) | |
| names = [ | |
| "Omeprazole", | |
| "Esomeprazole", | |
| "Lansoprazole", |
PatWalters
/ lookup_chemical_name.ipynb
Created
November 13, 2025 15:53
Lookup chemical names using the PubChem PUG service
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ evaluate_fastsolv.ipynb
Created
August 20, 2025 01:19
Evaluate fastsolv on Polaris solubility datasets
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ eval_drugflow.ipynb
Created
March 17, 2025 11:59
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ _molpipeline_shap_error.ipynb
Created
March 14, 2025 15:35
Showing an error when calling molpipeline.experimental.explainability.SHAPTreeExplainer
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ label_leash_data.ipynb
Created
October 12, 2024 00:58
Label the test set from the Leash Bio Kaggle challenge by library
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ bindingdb_inchikey.ipynb
Created
October 8, 2024 00:36
Using InChI keys to find cases where the same molecule is present in different charge states
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ bitbirch_test.ipynb
Last active
July 10, 2025 13:51
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ random_hexapeptides.ipynb
Created
May 29, 2024 17:42
A simple example showing how to generate random hexapeptides
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
NewerOlder