Code

Replace hard-coded attribute keys#110

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JanCBrammer merged 13 commits intoTUCAN-nest:bliss-canonicalizationTUCAN-nest/TUCAN:bliss-canonicalizationfrom flange-ipb:replace_hardcoded_dict_keysflange-ipb/TUCAN:replace_hardcoded_dict_keysCopy head branch name to clipboardJan 4, 2024

+561-363

Commits

Commits on Nov 10, 2023

• replace hard-coded node attribute "atom_number"

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  7f510e9

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• replace hard-coded node attribute "element_symbol"

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  ddad063

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• replace hard-coded node attributes of the coordinates

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  1464f6f

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Commits on Nov 14, 2023

• replace hard-coded node attribute "partition"

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  c221ece

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• forgot one replacement of "element_symbol"

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  3c64635

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• replace hard-coded node attribute "chg"

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  d6cdc23

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Commits on Nov 15, 2023

• replace hard-coded node attribute "rad"

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  e4a2f1c

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• add test for V2000 Molfile charge mechanics (implemented via MOLFILE_V2000_CHARGES)

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  604922f

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• replace hard-coded node attribute "mass"

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  c594405

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• replace hard-coded node attribute "explored"

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  4c73490

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• replace hard-coded node attribute "invariant_code"

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  8354070

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• replace hard-coded edge attribute "bond_type"

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  0890e4e

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• cleanup, add/correct type hints

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  5128b07

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