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Expansion of port-bonding #5

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3 of 6 tasks
timbernat opened this issue Nov 17, 2023 · 0 comments
Open
3 of 6 tasks

Expansion of port-bonding #5

timbernat opened this issue Nov 17, 2023 · 0 comments
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enhancement New feature or request planned-feature Changes or additons which are planned by the developer(s)

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@timbernat
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timbernat commented Nov 17, 2023

Several refinements and additions planned for the rdutils.amalgamation.bonding module:

  • Considering making part of rdutils directly
  • Need to test and verify that saturated structures generate (under normal usage) valid RDKit Mols
  • Add support for labeling newly-created ports (as commented out here by decrease_bond_order uniquely via int_complement
  • Re-implement increase_bond_order to change bond in "one-shot" (rather than by iterating single-order upconversions). This would remove the need to relocate atom IDs by map number after each upconversion and would simplify sanitization
  • Canonicalize alternate implementation of _increase_bond_order backend method
  • Revisit implementations of dissolve_bond and saturate_ports
@timbernat timbernat added enhancement New feature or request planned-feature Changes or additons which are planned by the developer(s) labels Nov 17, 2023
@timbernat timbernat self-assigned this Nov 17, 2023
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