SynTemp
Graph based Reaction Template Extraction
파일 탐색기
- publish-package.yml
- test-and-lint.yml
- verify-pypi-install.yml
- benchmark.csv
- Golden_mappings.csv
- NatComm_mappings.csv
- USPTO_sampled.csv
- cgr_diff.json.gz
- graphmapper.smiles
- localmapper.smiles
- ref.smiles
- rxnmapper.smiles
- USPTO_3K.csv
- uspto_3k_cgrtool_new.csv
- uspto_3k_cgrtool_old.csv
- ecoli_aam_reactions.csv
- ecoli_aam_reactions.json.gz
- ecoli_reactions.json.gz
- golden.csv
- golden_aam_reactions.json.gz
- golden_reactions.json.gz
- natcomm.csv
- natcomm_aam_reactions.json.gz
- natcomm_reactions.json.gz
- Recon3D_aam_reactions.csv
- recon3d_aam_reactions.json.gz
- recon3d_reactions.json.gz
- uspto_3k.csv
- uspto_3k_aam_reactions.json.gz
- uspto_3k_reactions.json.gz
- aam_benchmark.json.gz
- aam_processing.log
- mapping_times.csv
- raw_results.json
- test.json.gz
- valid.json.gz
- data_balanced.json.gz
- aam.json.gz
- demo.json.gz
- hydrogen_test.pkl.gz
- its_graph.pkl.gz
- templates.pkl.gz
- USPTO_50K.csv
- USPTO_50K_original.csv
- TOC.png
- conf.py
- getting_started.rst
- index.rst
- reference.rst
- refs.bib
- tutorial.rst
- __init__.py
- _aam_analysis.py
- _plot_analysis.py
- _rule_app_analysis.py
- Analysis_rtype_topo_new.pdf
- Fig10_template_false_rate_compare_test.pdf
- Fig10_template_false_rate_compare_valid.pdf
- Fig10_template_false_rate_compare_valid_new.pdf
- Fig11_time_process_benchmark.pdf
- Fig1_old_aam_its_rc.pdf
- Fig3a_old_aam_benchmark.pdf
- Fig3b_old_aam_benchmark_its.pdf
- Fig6_aam_time_data_benchmark.pdf
- Fig6_half_1.pdf
- Fig6_half_2.pdf
- Fig6_new.pdf
- Fig8_Analysis_rtype_topo.pdf
- Fig9_rings_type.pdf
- FigA3_time_cluster.pdf
- FigS1_aam_accuracy_heatmap.pdf
- FigS2A_rule_distribution.pdf
- FigS3_template_false_rate_compare_test.pdf
- ITS_Rules_Graph.pdf
- rings_type_new.pdf
- _1_template_extraction.ipynb
- _2a_run_aam.py
- _2b_aam_analysis.ipynb
- _3_cgrtool_aam.py
- _3_tool_benchmark.ipynb
- _4_templates_analysis.ipynb
- _4a_test_cluster_time.py
- _4b_test_hier_cluster_time.py
- _4c_20_rule_gen_fig.py
- _5_rule_application.ipynb
- _5_rule_apply.py
- _6_rule_comp.py
- _6b_composed_rule_gen_fig.py
- __init__.py
- cluster_time.log
- hier_cluster_time.log
- TOC.png
- Example.ipynb
- __init__.py
- aam_postprocess.py
- aam_validator.py
- atom_map_consensus.py
- graphormer_wrapper.py
- local_mapper_wrapper.py
- RDT_2.4.1.jar
- rdt_wrapper.py
- rxn_mapper_wrapper.py
- __init__.py
- balance_checker.py
- deionize.py
- graph_to_mol.py
- mol_to_graph.py
- neutralize.py
- tautomerize.py
- __init__.py
- MaxValence.json.gz
- rule_compose.py
- valence_constrain.py
- __init__.py
- hydrogen_utils.py
- its_arbitrary.py
- its_construction.py
- its_extraction.py
- its_hadjuster.py
- __init__.py
- auto_cat.py
- hierarchical_clustering.py
- longest_path.py
- prune_template.py
- rc_cluster.py
- reduce_reactions.py
- rule_cluster.py
- rule_decompose.py
- rule_engine.py
- rule_writing.py
- rules_extraction.py
- __init__.py
- chemical_graph_visualizer.py
- chemical_reaction_visualizer.py
- its_visualizer.py
- rule_vis.py
- __init__.py
- _misc.py
- chemutils.py
- graph_utils.py
- __init__.py
- __main__.py
- auto_template.py
- lib_isomorphism.py
- pipeline.py
- run_compose.py
- __init__.py
- test_aam_postprocess.py
- test_aam_validator.py
- test_atom_map_consensus.py
- test_graphormer_wrapper.py
- test_local_mapper_wrapper.py
- test_rdt_wrapper.py
- test_rxn_mapper_wrapper.py
- __init__.py
- test_balance_check.py
- test_deionize.py
- test_graph_to_mol.py
- test_mol_to_graph.py
- test_neutralize.py
- test_tautomerize.py
- __init__.py
- test_hydrogen_utils.py
- test_its_construction.py
- test_its_extraction.py
- test_its_hadjuster.py
- __init__.py
- test_at_cat.py
- test_hierarchical_clustering.py
- test_rc_cluster.py
- test_rule_cluster.py
- test_rule_decompose.py
- test_rule_writing.py
- test_rules_extraction.py
- __init__.py
- test_chemutils.py
- test_graph_utils.py
- __init__.py
- test_auto_template.py
- test_main.py
- test_pipeline.py
- .coverage
- .gitignore
- .readthedocs.yml
- build-doc.sh
- CHANGELOG.md
- CITATION.cff
- LICENSE
- lint.sh
- pyproject.toml
- pytest.sh
- 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
설명 보기 ▼
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
설명 보기 ▼
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
설명 보기 ▼
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
설명 보기 ▼
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: