Patrick Walters PatWalters
PatWalters
/ screening_database_enhancement.ipynb
Last active
November 15, 2023 01:26
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| #!/usr/bin/env python | |
| import os | |
| import sys | |
| import pandas as pd | |
| from tqdm.auto import tqdm | |
| if len(sys.argv) != 4: | |
| print(f"usage: {sys.argv[0]} cutoff infile outfile") | |
| sys.exit(1) |
PatWalters
/ circle_grid_demo.ipynb
Last active
December 7, 2023 08:11
A quick demo of the circle_grid facility in datamol
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PatWalters
/ molfeat_llm_tuning_regression.ipynb
Created
May 21, 2023 17:40
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PatWalters
/ fix_tetravalent_nitrogens.ipynb
Last active
December 3, 2024 12:15
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PatWalters
/ lgbm_parameter_test.ipynb
Created
April 19, 2023 00:49
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PatWalters
/ boxplot_demo.ipynb
Last active
February 17, 2023 23:36
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| CNCC1CC2c3ccccc3Cc4ccccc4N2O1 CHEMBL81485 6.36 | |
| CN(C)CC1CC2c3ccccc3Cc4ccccc4N2O1 CHEMBL83658 6.43 | |
| CN1CCN2c3ccccc3Cc4ccccc4C2C1 CHEMBL6437 7.525 | |
| CN(C)CC1CC2c3ccccc3Cc4ccc(cc4N2O1)Cl CHEMBL315772 6.32 | |
| CC(Cc1c[nH]c2c1c3c(cc2)OCCC3)N CHEMBL133455 4.72 | |
| COC1c2ccccc2C3(O1)CCN(CC3)Cc4ccccc4 CHEMBL138809 5.21 | |
| COC1Cc2ccccc2C3(O1)CCN(CC3)CCCc4ccccc4 CHEMBL138458 5.51 | |
| COC1Cc2ccccc2C3(O1)CCN(CC3)Cc4ccccc4 CHEMBL141209 5.52 | |
| c1ccc(cc1)Cc2c(c(=O)n3ccccc3n2)CCN4CCc5c(c6ccccc6o5)C4 CHEMBL162436 8.66 | |
| Cc1c(c(=O)n2ccccc2n1)CCN3CCc4c(c5cccc(c5o4)Cl)C3 CHEMBL164612 9.05 |
PatWalters
/ extract_pdb_and_ligand_sdf.ipynb
Created
November 10, 2022 15:15
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