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Add Spacial Score #22

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Add Spacial Score #22

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maclandrol
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Changelogs

  • Add spacial score in the complexity module

Checklist:

  • Was this PR discussed in an issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
  • Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
  • Update the API documentation is a new function is added, or an existing one is deleted.
  • Write concise and explanatory changelogs above.
  • If possible, assign one of the following labels to the PR: feature, fix or test (or ask a maintainer to do it for you).

This is to address #14

maclandrol
maclandrol commented May 8, 2024
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medchem/complexity/_calc.py
@@ -299,3 +300,22 @@ def TWC(mol: dm.Mol, log10: bool = True):
except ValueError:
return float("nan")
return twc


def SPS(mol: dm.Mol, normalize=True):
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@zhu0619 do you have access to zinc15 ? I need to run SPS on all molecules.

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