synkit 0.0.17__tar.gz → 1.0.1__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {synkit-0.0.17 → synkit-1.0.1}/PKG-INFO +3 -3
- {synkit-0.0.17 → synkit-1.0.1}/README.md +2 -2
- {synkit-0.0.17 → synkit-1.0.1}/pyproject.toml +5 -7
- synkit-1.0.1/synkit/Graph/Feature/Descriptors/topology.py +854 -0
- synkit-1.0.1/synkit/Graph/Matcher/automorphism.py +151 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/syn_reactor.py +23 -10
- synkit-0.0.17/synkit/Data/aldol.json.gz +0 -1
- synkit-0.0.17/synkit/Data/paracetamol.json.gz +0 -1
- {synkit-0.0.17 → synkit-1.0.1}/.gitignore +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/LICENSE +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Cluster/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Cluster/butina.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Fingerprint/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Fingerprint/fp_calculator.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Fingerprint/smiles_featurizer.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Fingerprint/transformation_fp.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Molecule/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Molecule/standardize.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/aam_validator.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/balance_check.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/canon_rsmi.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/cleaning.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/deionize.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/fix_aam.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/neutralize.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/radical_wildcard.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/standardize.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/Reaction/tautomerize.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Chem/utils.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Data/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Data/gen_partial_aam.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Canon/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Canon/canon_algs.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Canon/canon_graph.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Canon/nauty.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Context/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Context/hier_context.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Context/radius_expand.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/Fingerprint/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/Fingerprint/wl_rxn_fps.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/graph_descriptors.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/graph_fps.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/graph_signature.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/hash_fps.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/morgan_fps.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/path_fps.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Feature/wl_hash.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Hyrogen/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Hyrogen/_misc.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Hyrogen/hcomplete.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Hyrogen/hextend.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/its_builder.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/its_construction.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/its_decompose.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/its_destruction.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/its_expand.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/its_relabel.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/normalize_aam.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/ITS/partial_its.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/MTG/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/MTG/group_comp.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/MTG/groupoid.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/MTG/mcs_matcher.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/MTG/mtg.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/MTG/mtg_explore.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/MTG/utils.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/batch_cluster.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/graph_cluster.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/graph_matcher.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/graph_morphism.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/mcs_matcher.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/multi_turbo_iso.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/partial_matcher.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/sing.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/subgraph_matcher.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Matcher/turbo_iso.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Wildcard/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Wildcard/fuse_graph.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Wildcard/radwc.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/Wildcard/wildcard.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/canon_graph.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/syn_graph.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Graph/utils.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/chem_converter.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/combinatorial/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/combinatorial/gml_to_graph.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/combinatorial/graph_to_gml.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/combinatorial/graph_to_smarts.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/combinatorial/smarts_expander.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/combinatorial/smarts_generalizer.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/combinatorial/smarts_to_graph.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/data_io.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/data_process.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/debug.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/dg_to_gml.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/gml_to_nx.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/graph_to_mol.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/mol_to_graph.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/nx_to_gml.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/IO/smiles_to_id.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Apply/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Apply/reactor_rule.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Apply/retro_reactor.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Apply/rule_matcher.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Apply/rule_rbl.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Compose/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Compose/compose_rule.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Compose/rule_compose.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Compose/rule_mapping.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Compose/seq_comp.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Compose/valence_constrain.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Modify/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Modify/implict_rule.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Modify/longest_path.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Modify/molecule_rule.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Modify/prune_templates.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Modify/rule_utils.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/Modify/strip_rule.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Rule/syn_rule.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/CRN/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/CRN/crn.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/CRN/dcrn.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/CRN/mod_crn.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/MSR/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/MSR/multi_steps.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/MSR/path_finder.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Metrics/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Metrics/_base.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Metrics/_plot.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Metrics/_ranking.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/batch_reactor.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/benchmark.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/imba_engine.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/mod_aam.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/mod_reactor.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/partial_engine.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/post_syn.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/rbl_engine.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/rule_filter.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/single_predictor.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/Reactor/strategy.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Synthesis/reactor_utils.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Utils/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Utils/utils.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Vis/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Vis/chemical_space.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Vis/embedding.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Vis/graph_visualizer.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Vis/pdf_writer.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Vis/rule_vis.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/Vis/rxn_vis.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/__init__.py +0 -0
- {synkit-0.0.17 → synkit-1.0.1}/synkit/examples.py +0 -0
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Metadata-Version: 2.4
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Name: synkit
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Version: 1.0.1
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Summary: Utility for reaction modeling using graph grammar
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Project-URL: homepage, https://github.com/TieuLongPhan/SynKit
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Project-URL: source, https://github.com/TieuLongPhan/SynKit
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**Toolkit for Synthesis Planning**
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SynKit is a collection of tools designed to support the planning and execution of chemical synthesis. Check out the [documentation](https://tieulongphan.github.io/SynKit/) for a comprehensive description of its features.
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[project]
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