openadmet-models
Machine learning workflows for the OpenADMET project
파일 탐색기
- CI.yaml
- CI_integration.yaml
- docker_deploy.yaml
- GPU_CI_integration.yaml
- CONTRIBUTING.md
- copilot-instructions.md
- PULL_REQUEST_TEMPLATE.md
- openadmet-models-gpu.yaml
- openadmet-models.yaml
- Dockerfile
- create_conda_env.py
- README.md
- acquisition_functions.rst
- committee.rst
- ensemble_base.rst
- index.rst
- anvil_workflow.rst
- index.rst
- specification.rst
- workflow_base.rst
- compare_base.rst
- index.rst
- posthoc.rst
- chemprop.rst
- descriptors.rst
- feature_base.rst
- feature_combiner.rst
- fingerprints.rst
- GAT.rst
- index.rst
- index.rst
- predict.rst
- catboost.rst
- chemprop.rst
- dummy.rst
- index.rst
- lgbm.rst
- model_base.rst
- random_forest.rst
- svm.rst
- tabpfn.rst
- xgboost.rst
- binary.rst
- classification.rst
- cross_validation.rst
- eval_base.rst
- index.rst
- regression.rst
- uncertainty.rst
- utils.rst
- data_driven.rst
- index.rst
- sklearn.rst
- index.rst
- lightning.rst
- sklearn.rst
- training_base.rst
- index.rst
- anvil.rst
- compare.rst
- index.rst
- predict.rst
- index.rst
- favicon-32x32.png
- logo.png
- custom.css
- README.md
- README.md
- anvil_reference.rst
- api.rst
- conf.py
- developer_guide.rst
- index.rst
- installation.rst
- make.bat
- Makefile
- README.md
- requirements.yaml
- user_guide.rst
- __init__.py
- acquisition.py
- committee.py
- ensemble_base.py
- __init__.py
- specification.py
- workflow.py
- workflow_base.py
- __init__.py
- catboost.py
- chemprop.py
- dummy.py
- lgbm.py
- lightning_model_base.py
- model_base.py
- nepare.py
- rf.py
- sklearn_pipeline.py
- svm.py
- tabpfn.py
- xgboost.py
- anvil.py
- cli.py
- compare.py
- predict.py
- __init__.py
- compare_base.py
- posthoc.py
- __init__.py
- binary.py
- classification.py
- cross_validation.py
- eval_base.py
- regression.py
- uncertainty.py
- utils.py
- __init__.py
- chemprop.py
- combine.py
- feature_base.py
- molfeat_fingerprint.py
- molfeat_properties.py
- null_featurizer.py
- pairwise.py
- __init__.py
- inference.py
- __init__.py
- cluster.py
- scaffold.py
- sklearn.py
- split_base.py
- 3nxu_processed_aligned_final_renamed.pdb
- 3tjs_processed_aligned_final_renamed.pdb
- 3ua1_processed_aligned_final_renamed.pdb
- 4i4g_processed_aligned_final_renamed.pdb
- 4i4h_processed_aligned_final_renamed.pdb
- 4k9t_processed_aligned_final_renamed.pdb
- 4k9u_processed_aligned_final_renamed.pdb
- 4k9v_processed_aligned_final_renamed.pdb
- 4k9w_processed_aligned_final_renamed.pdb
- 4k9x_processed_aligned_final_renamed.pdb
- 4ny4_processed_aligned_final_renamed.pdb
- 5te8_processed_aligned_final_renamed.pdb
- 5vc0_processed_aligned_final_renamed.pdb
- 5vce_processed_aligned_final_renamed.pdb
- 5vcg_processed_aligned_final_renamed.pdb
- 6bcz_processed_aligned_final_renamed.pdb
- 6bd5_processed_aligned_final_renamed.pdb
- 6bd6_processed_aligned_final_renamed.pdb
- 6bd7_processed_aligned_final_renamed.pdb
- 6bd8_processed_aligned_final_renamed.pdb
- 6bdh_processed_aligned_final_renamed.pdb
- 6bdi_processed_aligned_final_renamed.pdb
- 6bdk_processed_aligned_final_renamed.pdb
- 6bdm_processed_aligned_final_renamed.pdb
- 6da2_processed_aligned_final_renamed.pdb
- 6da3_processed_aligned_final_renamed.pdb
- 6da5_processed_aligned_final_renamed.pdb
- 6da8_processed_aligned_final_renamed.pdb
- 6daa_processed_aligned_final_renamed.pdb
- 6dab_processed_aligned_final_renamed.pdb
- 6dac_processed_aligned_final_renamed.pdb
- 6dag_processed_aligned_final_renamed.pdb
- 6daj_processed_aligned_final_renamed.pdb
- 6dal_processed_aligned_final_renamed.pdb
- 6ma6_processed_aligned_final_renamed.pdb
- 6ma7_processed_aligned_final_renamed.pdb
- 6ma8_processed_aligned_final_renamed.pdb
- 6oo9_processed_aligned_final_renamed.pdb
- 6ooa_processed_aligned_final_renamed.pdb
- 6oob_processed_aligned_final_renamed.pdb
- 6une_processed_aligned_final_renamed.pdb
- 6ung_processed_aligned_final_renamed.pdb
- 6unh_processed_aligned_final_renamed.pdb
- 6uni_processed_aligned_final_renamed.pdb
- 6unj_processed_aligned_final_renamed.pdb
- 6unk_processed_aligned_final_renamed.pdb
- 6unl_processed_aligned_final_renamed.pdb
- 6unm_processed_aligned_final_renamed.pdb
- 7ks8_processed_aligned_final_renamed.pdb
- 7ksa_processed_aligned_final_renamed.pdb
- 7kvh_processed_aligned_final_renamed.pdb
- 7kvi_processed_aligned_final_renamed.pdb
- 7kvj_processed_aligned_final_renamed.pdb
- 7kvk_processed_aligned_final_renamed.pdb
- 7kvm_processed_aligned_final_renamed.pdb
- 7kvn_processed_aligned_final_renamed.pdb
- 7kvo_processed_aligned_final_renamed.pdb
- 7kvp_processed_aligned_final_renamed.pdb
- 7kvq_processed_aligned_final_renamed.pdb
- 7kvs_processed_aligned_final_renamed.pdb
- 7lxl_processed_aligned_final_renamed.pdb
- 7uay_processed_aligned_final_renamed.pdb
- 7uaz_processed_aligned_final_renamed.pdb
- 7uf9_processed_aligned_final_renamed.pdb
- 7ufa_processed_aligned_final_renamed.pdb
- 7ufb_processed_aligned_final_renamed.pdb
- 7ufc_processed_aligned_final_renamed.pdb
- 7ufd_processed_aligned_final_renamed.pdb
- 7ufe_processed_aligned_final_renamed.pdb
- 7uff_processed_aligned_final_renamed.pdb
- 8dyc_processed_aligned_final_renamed.pdb
- 8ewd_processed_aligned_final_renamed.pdb
- 8ewe_processed_aligned_final_renamed.pdb
- 8ewl_processed_aligned_final_renamed.pdb
- 8ewm_processed_aligned_final_renamed.pdb
- 8ewn_processed_aligned_final_renamed.pdb
- 8ewp_processed_aligned_final_renamed.pdb
- 8ewq_processed_aligned_final_renamed.pdb
- 8ewr_processed_aligned_final_renamed.pdb
- 8ews_processed_aligned_final_renamed.pdb
- 8exb_processed_aligned_final_renamed.pdb
- 8so1_processed_aligned_final_renamed.pdb
- 8so2_processed_aligned_final_renamed.pdb
- 8spd_processed_aligned_final_renamed.pdb
- ray.png
- test.png
- catboost_prop_dissimilarity.yaml
- chemeleon_MT.yaml
- chemeleon_MT_ensemble.yaml
- chemprop_AChE_finetune.yaml
- chemprop_AChE_finetune_ensemble.yaml
- chemprop_MT.yaml
- chemprop_MT_cpu_single.yaml
- chemprop_MT_cpu_single_train_test.yaml
- chemprop_ST.yaml
- cross_validation_metrics_combined.json
- cross_validation_metrics_descr.json
- cross_validation_metrics_fp.json
- cyp_multitask.csv
- cyp_multitask_nepare.csv
- cyp_multitask_test.csv
- cyp_multitask_train.csv
- cyp_multitask_val.csv
- dummy_fp.yaml
- lgbm_fp_cv.yaml
- lgbm_fp_cv_train_test.yaml
- lgbm_fp_ensemble.yaml
- lgbm_fp_prop_gridsearch_cv.yaml
- lgbm_mordred_cv_impute.yaml
- lgbm_prop_scaffold_cv.yaml
- nepare_fp.yaml
- poses.csv
- rf_scaffold_cv.yaml
- tabpfn.yaml
- xgboost_prop_perimeter_cv.yaml
- datafiles.py
- README.md
- test_anvil_integration.py
- __init__.py
- test_acquisition.py
- test_active_learning.py
- test_ensemble_base.py
- __init__.py
- test_specification.py
- test_workflow.py
- test_workflow_base.py
- test_cli.py
- test_comparison.py
- __init__.py
- test_data.py
- __init__.py
- test_eval.py
- __init__.py
- test_features.py
- test_nepare.py
- __init__.py
- test_inference.py
- __init__.py
- test_base.py
- test_chemprop.py
- test_lgbm.py
- test_nepare.py
- __init__.py
- test_splitters.py
- best-epoch=9-train_loss=0.3325.ckpt
- last.ckpt
- hparams.yaml
- metrics.csv
- data.yaml
- eval.yaml
- metadata.yaml
- procedure.yaml
- anvil_recipe.yaml
- model.json
- model.pth
- regplot.png
- regression_metrics.json
- test_dataloader.pth
- train_dataloader.pth
- data.yaml
- eval.yaml
- metadata.yaml
- procedure.yaml
- anvil_recipe.yaml
- cross_validation_metrics.json
- cross_validation_regplot.png
- model.json
- model.pkl
- regplot.png
- regression_metrics.json
- 7kvh_A.pdb
- __init__.py
- ACEH_chembl_pchembl.csv
- acetylcholinesterase_anvil_chemprop.yaml
- AChE_CHEMBL4078_Landrum_maxcur.csv
- anvil_featconcat.yaml
- anvil_gridsearch.yaml
- anvil_xgbm_cv_1_1.yaml
- basic_anvil.yaml
- basic_anvil_classification.yaml
- basic_anvil_cv.yaml
- basic_anvil_data.yaml
- basic_anvil_eval.yaml
- basic_anvil_metadata.yaml
- basic_anvil_procedure.yaml
- cross_validation_metrics_1a2.json
- cross_validation_metrics_2c9.json
- cross_validation_metrics_3a4.json
- cross_validation_metrics_multitask.json
- CYP3A4_chembl_pchembl.csv
- dummy_null_anvil.yaml
- example_intake.yaml
- ligands.csv
- make_intake_cat.ipynb
- PXR_tox21_withNan.parquet
- tabpfn_ache.yaml
- test_data.csv
- __init__.py
- conftest.py
- datafiles.py
- test_seed.py
- test_utils.py
- __init__.py
- test_utils.py
- lightning.py
- sklearn.py
- trainer_base.py
- impute.py
- transform_base.py
- __init__.py
- _registry_loader.py
- drivers.py
- log.py
- py.typed
- registries.py
- __init__.py
- .codecov.yml
- .gitattributes
- .gitignore
- .lgtm.yml
- .pre-commit-config.yaml
- .readthedocs.yml
- CODE_OF_CONDUCT.md
- LICENSE
- MANIFEST.in
- pyproject.toml
- README.md
- setup.cfg
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mamba
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mamba
빠르고 플랫폼 간에 호환되는 패키지 관리자로, conda의 대체품으로 설계되었습니다.
`repoquery`와 같은 일부 하위 명령에는 자체 사용 설명서가 있습니다.
관련 항목: `conda`.
더 많은 정보: <https://mamba.readthedocs.io/en/latest/user_guide/mamba.html>.
mamba create {{[-n|--name]}} {{environment_name}} {{python=3.10 matplotlib}}
새 환경을 생성하고 지정한 패키지를 설치:
mamba install {{[-c|--channel]}} {{conda-forge}} {{python=3.6 numpy}}
현재 환경에 패키지를 설치하고 패키지 채널을 지정:
mamba update {{[-a|--all]}}
현재 환경의 모든 패키지 업데이트:
python
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python
Python 언어 인터프리터.
더 많은 정보: <https://docs.python.org/using/cmdline.html>.
python
REPL(대화형 셸) 시작:
python {{path/to/file.py}}
특정 Python 파일 실행:
python -i {{path/to/file.py}}
특정 Python 파일 실행 후 REPL 시작:
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