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more path changes 4_4
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PaulaKramer committed Jun 7, 2024
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"1. How similar are recombined ligands to ChEMBL ligands?\n",
"2. Which recombined ligands have exact matches in ChEMBL?\n",
"\n",
"**Note** that the combinatorial library is stored as `json` file (11 M molecules). The data needed for this notebook was extracted previously in notebook `4_1_combinatorial_library_data.ipynb` for easy and fast access here. In order to run this notebook, download data from zenodo as instructed in `../data/combinatorial_library/README.md`."
"**Note** that the combinatorial library is stored as `json` file (11 M molecules). The data needed for this notebook was extracted previously in notebook `4_1_combinatorial_library_data.ipynb` for easy and fast access here. In order to run this notebook, download data from zenodo as instructed in `../../data/combinatorial_library/README.md`."
]
},
{
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" 'standard_value': 'IC50 [nM]'\n",
" }\n",
")\n",
"activities_active_kinases_5nm_paper.to_csv(HERE / '../data/combinatorial_library/combinatorial_library_active_kinase_targets_nm.csv', index=None)"
"activities_active_kinases_5nm_paper.to_csv(HERE / '../../data/combinatorial_library/combinatorial_library_active_kinase_targets_nm.csv', index=None)"
]
},
{
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