Patrick Walters PatWalters
PatWalters
/ lgbm_parameter_test.ipynb
Created
April 19, 2023 00:49
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ boxplot_demo.ipynb
Last active
February 17, 2023 23:36
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
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
| 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
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ debug_cheminformatics.ipynb
Created
August 5, 2022 18:00
A simple notebook to check that everything works
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ reaction_example.ipynb
Created
July 7, 2022 00:18
A simple example of a 3 component library enumeration
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ rms_example.ipynb
Created
June 20, 2022 00:38
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
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
| def get_center(mol): | |
| return np.array(ComputeCentroid(mol.GetConformer(0))) | |
| def count_fragments(mol): | |
| return len(Chem.GetMolFrags(mol,asMols=True)) | |
| def get_largest_fragment(mol): | |
| frag_list = list(Chem.GetMolFrags(mol,asMols=True)) | |
| frag_mw_list = [(x.GetNumAtoms(),x) for x in frag_list] | |
| frag_mw_list.sort(key=itemgetter(0),reverse=True) |
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
PatWalters
/ exploratory_data_analysis_with_bemis-murcko_frameworks.ipynb
Created
October 24, 2021 20:18
exploratory_data_analysis_with_bemis-murcko_frameworks.ipynb
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.