Patrick Walters PatWalters
PatWalters
/ seaborn_scatterplot.ipynb
Last active
January 23, 2026 10:17
A Collection of Things I Frequently Forget How To Do With Seaborn Scatterplots
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PatWalters
/ 0_Shape_HexBin.ipynb
Last active
November 6, 2020 23:36
Calculate Normalized PMIs for a set of molecules and plot using Hexagon binning
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PatWalters
/ ffnn.ipynb
Created
November 16, 2020 01:52
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PatWalters
/ cudf_memory_test.ipynb
Created
March 2, 2021 20:15
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PatWalters
/ fix_inchi.ipynb
Last active
March 9, 2021 01:01
A quick fix for strange tautomers generated from parsing InChI - not extensively tested, your mileage may vary
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PatWalters
/ test_rdkit_dask.py
Created
March 22, 2021 12:48
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| #!/usr/bin/env python | |
| import sys | |
| import dask.dataframe as dd | |
| import pandas as pd | |
| from rdkit import Chem | |
| from rdkit.Chem.Descriptors import MolWt | |
| from rdkit.Chem.rdMolDescriptors import BCUT2D | |
| import time |
PatWalters
/ smid.py
Last active
August 17, 2021 08:31
An RDKit implementation of Smallest Maximum Intramolecular Distance
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| #!/usr/bin/env python | |
| import sys | |
| from rdkit import Chem | |
| from rdkit.Chem.rdmolops import Get3DDistanceMatrix | |
| import numpy as np | |
| from rdkit.Chem import AllChem | |
| # An RDKit implementation of Smallest Maximum Intramolecular Distance | |
| # https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00692 |
PatWalters
/ similarity_example.ipynb
Created
June 2, 2021 02:13
A simple similarity calculation example
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PatWalters
/ MCS_example.ipynb
Last active
June 10, 2021 02:45
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PatWalters
/ rdkit_props.ipynb
Last active
July 8, 2021 01:11
Calculating descriptors with the RDKit
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