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Searched refs:MoleculeGraph (Results 1 – 17 of 17) sorted by relevance

/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/
H A Dtest_graphs.py535 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 …]
H A Dtest_fragmenter.py9 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)
H A Dtest_functional_groups.py13 from pymatgen.analysis.graphs import MoleculeGraph
39 self.mg = MoleculeGraph.with_local_env_strategy(self.mol, self.strat)
H A Dtest_local_env.py16 from pymatgen.analysis.graphs import MoleculeGraph
1490 mol_graph = MoleculeGraph.with_edges(
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dbond_dissociation.py15 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(
H A Dfragmenter.py14 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())
H A Dfunctional_groups.py12 from pymatgen.analysis.graphs import MoleculeGraph
80 elif isinstance(molecule, MoleculeGraph):
97 self.molgraph = MoleculeGraph.with_local_env_strategy(self.molecule, OpenBabelNN())
H A Ddimensionality.py30 from pymatgen.analysis.graphs import MoleculeGraph, StructureGraph
294 mol_graph = MoleculeGraph.with_edges(mol, nx.Graph(sorted_graph).edges())
H A Dgraphs.py1593 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())
H A Dlocal_env.py1479 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)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/tests/
H A Dtest_babel.py12 from pymatgen.analysis.graphs import MoleculeGraph
63 graph = MoleculeGraph.with_empty_graph(self.mol)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/qchem/
H A Doutputs.py23 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())
/dports/biology/ncbi-toolkit/ncbi/biostruc/
H A Dobjmmdb1.h301 } MoleculeGraph, PNTR MoleculeGraphPtr; typedef
H A Dobjmmdb1.c2614 MoleculeGraphPtr ptr = MemNew((size_t) sizeof(MoleculeGraph)); in MoleculeGraphNew()
/dports/science/py-pymatgen/pymatgen-2022.0.15/
H A DCHANGES.rst710 * Improvements to MoleculeGraph (@espottesmith)
777 * Improved local_env and MoleculeGraph (@WardLT, @espottesmith)
/dports/www/nextcloud/nextcloud/apps-pkg/text/js/highlight/
H A Dmathematica.js.map1 …olecule\",\n \"MoleculeContainsQ\",\n \"MoleculeEquivalentQ\",\n \"MoleculeGraph\",\n \"Molecu…
/dports/www/mattermost-webapp/mattermost/client/
H A Dmain.ea67f64bfaca6bdc766a.js.map1 …olecule\",\n \"MoleculeContainsQ\",\n \"MoleculeEquivalentQ\",\n \"MoleculeGraph\",\n \"Molecu…