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Expansion of portlib #6

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timbernat opened this issue Nov 17, 2023 · 0 comments
Open
1 of 5 tasks

Expansion of portlib #6

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 commented Nov 17, 2023 •
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Several refinements and additions planned for the rdutils.amalgamation.portlib module:

  • Considering making part of rdutils directly
  • Deduplify enumeration of port pairs (preclude need for set operations)
  • Determine proper function for counting number of bonds in the general case (RDAtom.GetDegree(), RDAtom.GetTotalDegree(), len(RDAtom.GetBonds(), or RDAtom.GetExplicitDegree())
  • Deprecate support for flavor-0 ports as being able to bond with anything
  • Add support for using Enum to describe flavors (would still be ints and isotope number under the hood)
@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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