SynRBL
Rebalancing chemical reaction
파일 탐색기
- publish-package.yml
- test-and-lint.yml
- dependabot.yml
- Golden.csv
- complex.csv
- patent.csv
- typical.csv
- USPTO_50K.csv
- automated_rules.json.gz
- testcase.json.gz
- golden_dataset.csv
- Jaworski.csv
- USPTO_50K.csv
- USPTO_diff.csv
- USPTO_random_class.csv
- USPTO_unbalance_class.csv
- validation_set.csv
- validation_set.json
- notebook.ipynb
- flowchart_mcs.png
- flowchart_overview.png
- flowchart_rb.png
- figures.py
- Analysis_vis.ipynb
- SynRBL - golden_dataset.csv
- SynRBL - Jaworski.csv
- SynRBL - USPTO_diff.csv
- SynRBL - USPTO_random_class.csv
- SynRBL - USPTO_unbalance_class.csv
- result_evaluation.py
- synrbl_pilot.py
- validation_set_interface.py
- __init__.py
- analysis_process.py
- analysis_utils.py
- eda_analysis.py
- feature_analysis.py
- scoring_function.dump
- visualizer.py
- __init__.py
- appel_reaction.py
- compounds_template.json
- curate_oxidation.py
- curate_reduction.py
- molecule_standardizer.py
- peroxide_imputer.py
- post_process.py
- reaction_template.json
- __init__.py
- cmd_benchmark.py
- cmd_run.py
- logging.py
- __init__.py
- find_graph_dict.py
- find_missing_graphs.py
- molcurator.py
- refinement_uncertainty.py
- uncertainty_graph.py
- __init__.py
- extract_common_mcs.py
- mcs_graph_detector.py
- mcs_process.py
- substructure_analyzer.py
- __init__.py
- compound_rules.json
- expand_rules.json
- mcs_based_method.py
- merge.py
- merge_rules.json
- merge_rules_example.json
- rules.py
- structure.py
- utils.py
- __init__.py
- check_carbon_balance.py
- rsmi_both_side_process.py
- rsmi_comparator.py
- rsmi_decomposer.py
- rsmi_processing.py
- __init__.py
- auto_extract_rules.py
- auto_extract_smiles.py
- rule_data_manager.py
- rules_manager.json.gz
- synthetic_rule_constraint.py
- synthetic_rule_imputer.py
- synthetic_rule_matcher.py
- __init__.py
- batching.py
- chem_utils.py
- common.py
- data_utils.py
- functional_group_utils.py
- rsmi_utils.py
- __init__.py
- mcs_visualizer.py
- reaction_visualizer.py
- rxnpdf.py
- rxnvis.py
- vis_debug.py
- __init__.py
- __main__.py
- balancing.py
- confidence_prediction.py
- mcs_search.py
- postprocess.py
- preprocess.py
- reaction_rebalancer.py
- rsmi_utils.py
- rule_based.py
- __init__.py
- test_appeal_reaction.py
- test_curate_oxidation.py
- test_curate_reduction.py
- test_molecule_standardizer.py
- test_peroxide_imputer.py
- test_post_process.py
- __init__.py
- test_find_graph_dict.py
- test_find_missing_graphs.py
- test_molcurator.py
- test_uncertainty_graph.py
- __init__.py
- test_extract_common_mcs.py
- test_mcs_graph_detector.py
- test_mcs_process.py
- test_substructure_analyzer.py
- __init__.py
- test_mcs_based_method.py
- test_merge.py
- test_rules.py
- test_structure.py
- test_utils.py
- __init__.py
- test_check_carbon_balance.py
- test_rmsi_comparator.py
- test_rmsi_decomposer.py
- test_rmsi_processing.py
- test_rsmi_both_side_process.py
- __init__.py
- test_auto_extract_rules.py
- test_auto_extract_smiles.py
- test_rule_constraint.py
- test_rule_data_manager.py
- test_synthetic_rule_imputer.py
- test_synthetic_rule_matcher.py
- __init__.py
- test_batching.py
- test_chem_utils.py
- test_functional_group_utils.py
- __init__.py
- test_reaction_visualizer.py
- __init__.py
- test_balancing.py
- test_mcs_search.py
- test_reaction_rebalancer.py
- .coveragerc
- .gitattributes
- .gitignore
- CITATION.cff
- LICENSE
- lint.sh
- per_dataset_benchmark.py
- pyproject.toml
- README.md
- requirements.txt
# CDN으로 사용하기
jsDelivrjsDelivr는 공개 GitHub 리포지토리를 별도 설정 없이 CDN으로 즉시 서빙합니다. 버전과 파일을 고르면 웹페이지에 바로 붙일 수 있는 링크와 예시 코드가 만들어집니다.
명령어 용어집
이 문서에서 사용된 명령어를 모아봤습니다. 낯선 명령어가 있다면 펼쳐서 확인해보세요.
conda activate
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conda activate
Activate a conda environment.
See also: `conda deactivate`.
conda activate myenv
Activate an existing environment named `myenv`:
conda activate {{path/to/myenv}}
Activate an existing environment located at custom path:
conda activate --stack myenv
Stack `myenv` environment on top of a previous environment making libraries/commands/variables from both accessible:
conda create
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conda create
Create new conda environments.
conda create {{[-y|--yes]}} {{[-n|--name]}} py39 python=3.9 "numpy>=1.11" scipy
Create a new environment named `py39`, install Python 3.9, NumPy v1.11 or above in it, and the latest stable version of SciPy. Say yes to all confirmations:
conda create {{[-n|--name]}} myenv --file {{file1.yml}} --file {{file2.yml}}
Create a new environment named `myenv` and install packages listed in files:
conda create {{[-p|--prefix]}} {{path/to/myenv}}
Create a new environment at a custom path (i.e. prefix):
pip install
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pip install
Install Python packages.
pip install {{package1 package2 ...}}
Install one or more packages:
pip install {{package1 package2 ...}} {{[-U|--upgrade]}}
Upgrade all specified packages to the latest version, installing any that are not already present:
pip install {{package}}=={{version}}
Install a specific version of a package:
python
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python
Python 언어 인터프리터.
더 많은 정보: <https://docs.python.org/using/cmdline.html>.
python
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python {{path/to/file.py}}
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python -i {{path/to/file.py}}
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