Searched refs:MoleculeGraph (Results 1 – 17 of 17) sorted by relevance
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/ |
H A D | test_graphs.py | 535 self.cyclohexene = MoleculeGraph.with_empty_graph( 649 mol_graph = MoleculeGraph.with_edges(self.pc, edges_pc) 702 mg = MoleculeGraph.with_empty_graph(molecule) 772 dis_mg = MoleculeGraph.with_empty_graph(disconnected) 783 con_mg = MoleculeGraph.with_empty_graph(no_he) 813 oh_mg = MoleculeGraph.with_empty_graph(hydroxide) 836 diff_spec_mg = MoleculeGraph.with_empty_graph(diff_species) 855 mol_graph = MoleculeGraph.with_edges(self.pc, edges) 908 eth_copy = MoleculeGraph.with_edges( 925 molgraph = MoleculeGraph.with_edges( [all …]
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H A D | test_fragmenter.py | 9 from pymatgen.analysis.graphs import MoleculeGraph 78 default_mol_graph = MoleculeGraph.with_local_env_strategy(self.pc, OpenBabelNN()) 87 default_mol_graph = MoleculeGraph.with_local_env_strategy(self.pc, OpenBabelNN()) 102 default_mol_graph = MoleculeGraph.with_edges(self.pc, edges=edges)
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H A D | test_functional_groups.py | 13 from pymatgen.analysis.graphs import MoleculeGraph 39 self.mg = MoleculeGraph.with_local_env_strategy(self.mol, self.strat)
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H A D | test_local_env.py | 16 from pymatgen.analysis.graphs import MoleculeGraph 1490 mol_graph = MoleculeGraph.with_edges(
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/ |
H A D | bond_dissociation.py | 15 from pymatgen.analysis.graphs import MoleculeGraph, MolGraphSplitError 114 self.mol_graph = MoleculeGraph.with_local_env_strategy( 324 entry["initial_molgraph"] = MoleculeGraph.with_local_env_strategy( 327 entry["final_molgraph"] = MoleculeGraph.with_local_env_strategy(
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H A D | fragmenter.py | 14 from pymatgen.analysis.graphs import MoleculeGraph, MolGraphSplitError 85 self.mol_graph = MoleculeGraph.with_local_env_strategy(molecule, OpenBabelNN()) 88 self.mol_graph = MoleculeGraph.with_edges(molecule, edges) 325 return MoleculeGraph.with_local_env_strategy(obmol.pymatgen_mol, OpenBabelNN())
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H A D | functional_groups.py | 12 from pymatgen.analysis.graphs import MoleculeGraph 80 elif isinstance(molecule, MoleculeGraph): 97 self.molgraph = MoleculeGraph.with_local_env_strategy(self.molecule, OpenBabelNN())
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H A D | dimensionality.py | 30 from pymatgen.analysis.graphs import MoleculeGraph, StructureGraph 294 mol_graph = MoleculeGraph.with_edges(mol, nx.Graph(sorted_graph).edges())
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H A D | graphs.py | 1593 class MoleculeGraph(MSONable): class 1625 if isinstance(molecule, MoleculeGraph): 1701 …mg = MoleculeGraph.with_empty_graph(molecule, name="bonds", edge_weight_name="weight", edge_weight… 1752 …mg = MoleculeGraph.with_empty_graph(molecule, name="bonds", edge_weight_name="weight", edge_weight… 2118 sub_mols.append(MoleculeGraph(new_mol, graph_data=graph_data)) 2161 MoleculeGraph is still connected." 2311 if isinstance(func_grp, MoleculeGraph): 2861 return MoleculeGraph.from_dict(self.as_dict())
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H A D | local_env.py | 1479 from pymatgen.analysis.graphs import MoleculeGraph 1489 mg = MoleculeGraph.with_local_env_strategy(structure, self) 1638 from pymatgen.analysis.graphs import MoleculeGraph 1648 mg = MoleculeGraph.with_local_env_strategy(structure, self)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/tests/ |
H A D | test_babel.py | 12 from pymatgen.analysis.graphs import MoleculeGraph 63 graph = MoleculeGraph.with_empty_graph(self.mol)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/qchem/ |
H A D | outputs.py | 23 from pymatgen.analysis.graphs import MoleculeGraph 1424 initial_mol_graph = MoleculeGraph.with_local_env_strategy(mol_list[0], OpenBabelNN()) 1426 last_mol_graph = MoleculeGraph.with_local_env_strategy(mol_list[1], OpenBabelNN())
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/dports/biology/ncbi-toolkit/ncbi/biostruc/ |
H A D | objmmdb1.h | 301 } MoleculeGraph, PNTR MoleculeGraphPtr; typedef
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H A D | objmmdb1.c | 2614 MoleculeGraphPtr ptr = MemNew((size_t) sizeof(MoleculeGraph)); in MoleculeGraphNew()
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/dports/science/py-pymatgen/pymatgen-2022.0.15/ |
H A D | CHANGES.rst | 710 * Improvements to MoleculeGraph (@espottesmith) 777 * Improved local_env and MoleculeGraph (@WardLT, @espottesmith)
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/dports/www/nextcloud/nextcloud/apps-pkg/text/js/highlight/ |
H A D | mathematica.js.map | 1 …olecule\",\n \"MoleculeContainsQ\",\n \"MoleculeEquivalentQ\",\n \"MoleculeGraph\",\n \"Molecu…
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/dports/www/mattermost-webapp/mattermost/client/ |
H A D | main.ea67f64bfaca6bdc766a.js.map | 1 …olecule\",\n \"MoleculeContainsQ\",\n \"MoleculeEquivalentQ\",\n \"MoleculeGraph\",\n \"Molecu…
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