chembo:具有可综合建议的有机分子贝叶斯优化框架
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2021-05-04
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chembo-master.zip （91个子文件） 
chembo-master chemist_opt 
chemist.py 7KB gp_bandit.py 16KB mol_function_caller.py 3KB myrdkit.py 805B explorer mol_explorer.py 5KB unittest_mol_explorer.py 3KB LICENSE 1KB cleanup.sh 68B dist dist_utils.py 3KB
data_prop.txt 852B evaluate_time.py 854B ot_dist_computer.py 16KB unittest_dist_computer.py 2KB dist_computer.py 3KB data_alkanes.txt 28B __init__.py 101B rdkit_contrib qed.py 12KB sascorer.py 6KB __init__.py 26B mols best_molecule.pkl 1KB visualize.py 5KB mol_functions.py 3KB mol_gp.py 15KB unittest_mol_kernels.py 1KB mol_domains.py 3KB mol_kernels.py 10KB unittest_mol_functions.py 648B molecule.py 9KB experiments run_chemist.py 5KB run_explorer.py 5KB plot_opt_paths.py 5KB visualize_dist.py 11KB compute_novelty.py 2KB Kernel experiments.ipynb 5KB run_virtual_screen.py 2KB compute_experiment_stats.py 6KB requirements.txt 726B .gitignore 498B README.md 4KB synth forward_synth.py 3KB validators.py 1KB rexgen_direct __init__.py 0B core_wln_global model-300-3-direct test_withReagents.cbond.num_cands_core10.txt 120KB test_withReagents.cbond.num_cands_core12.txt 127KB test_withReagents.cbond.num_cands_core6.txt 101KB test_withReagents.cbond.num_cands_core14.txt 135KB test_withReagents.cbond.num_cands_core18.txt 147KB .model.ckpt-140000.data-00000-of-00001.icloud 189B model.ckpt-140000.index 2KB test_withReagents.cbond.num_cands_core16.txt 141KB model.ckpt-140000.meta 285KB test_human_withReagents.cbond_detailed 79KB test_withReagents.cbond.num_cands_core20.txt 152KB test_withReagents.cbond.num_cands_core8.txt 113KB models.py 2KB nn.py 1KB mol_graph.py 4KB nntrain_direct.py 9KB nntest_direct.py 11KB __init__.py 0B ioutils_direct.py 4KB notes.txt 6KB mol_graph_rich.py 6KB directcorefinder.py 7KB rank_diff_wln count_num_candidates.py 2KB directcandranker.py 7KB models.py 4KB nntrain_direct_useScores.py 8KB model-core16-500-3-max150-direct-useScores .model.ckpt-2400000.data-00000-of-00001.icloud 190B test_human_withReagents.cbond_detailed_2400000 18KB model.ckpt-2400000.index 2KB model.ckpt-2400000.meta 252KB test_human_withReagents.cbond_detailed_2400000.eval_by_smiles 174KB edit_mol_direct.py 2KB nn.py 1KB mol_graph_direct_useScores.py 19KB __init__.py 0B nntest_direct_useScores.py 6KB notes.txt 5KB edit_mol_direct_useScores.py 2KB mol_graph_direct.py 19KB scripts characterize_number_of_bond_changes.py 835B prep_data.py 3KB __init__.py 0B eval_by_smiles.py 19KB average_nums_in_text.py 352B __init__.py 0B setup.sh 115B datasets loaders.py 8KB run_all_exps.sh 3KB download_data.sh 1KB资源评论
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