54 added classes/operations | |||
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A | local_dipole_index() added | |
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A | sum_electronegativity() added | |
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A | mean_absolute_charge() added | |
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A | min_partial_charge() added | |
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A | min_abs_partial_charge() added | |
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A | n_hbd_lipinski() added | |
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A | graph_density() added | |
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A | sum_ionisation_energy() added | |
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A | n_hba_lipinski() added | |
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A | n_hyd() added | |
B | ↗ | A | n_atoms() improved |
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26 added classes/operations | |||
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C | Cache.inject() added | |
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B | Cache.outer() added | |
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B | moreau_broto_autocorrelation() added | |
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A | topological_charge_index() added | |
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A | galvez_matrix() added | |
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A | distance_matrix() added | |
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B | Cache.extract_kwargs() added | |
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A | adjacency_matrix() added | |
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A | bond_order_adjacency_matrix() added | |
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A | atom_props() added | |
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A | ↘ | B | Cache.extract_kwargs() got worse |
D | ↗ | B | Cache.outer() improved |
1 added class/operation | |||
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A | Cache.extract_kwargs() added | |
C | ↗ | B | Cache.__call__() improved |
7 added classes/operations | |||
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A | bond_order_adjacency_matrix() added | |
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A | adjacency_matrix() added | |
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A | geometric_matrix() added | |
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A | atom_props() added | |
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A | degrees() added | |
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A | distance_matrix() added | |
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A | molecular_matrix() added |
8 added classes/operations | |||
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B | moreau_broto_autocorrelation() added | |
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A | galvez_matrix() added | |
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A | topological_charge_index() added | |
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B | geary_coefficient() added | |
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B | moran_coefficient() added | |
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A | mean_topological_charge_index() added | |
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A | charge_matrix() added | |
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A | total_charge_index() added |
15 added classes/operations | |||
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D | Cache.outer() added | |
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C | Cache.inject() added | |
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C | Cache.__call__() added | |
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A | requires_bo_amat() added | |
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A | Cache.setup_cache() added | |
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A | Cache.teardown_cache() added | |
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B | Cache.inner() added | |
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B | requires_h_depleted() added | |
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A | requires_dmat() added | |
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A | requires_amat() added | |
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6 added classes/operations | |||
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A | AtomView.adjacency_matrix() added | |
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A | Atom.index() added | |
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A | AtomView.distance_matrix() added | |
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A | Conformer.canonicalize() added | |
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A | BondView.adjacency_matrix() added | |
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A | Bond.index() added |
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F AtomView rated critical |
F SimThresholdSplit._p... rated critical |
F CLIWrapper._transfor... rated critical |
F read_smiles() rated critical |
F read_sdf() rated critical |
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