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Drop ChemmineOB as dependency and call OpenBabel more directly #106

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Aariq opened this issue May 9, 2024 · 0 comments
Open

Drop ChemmineOB as dependency and call OpenBabel more directly #106

Aariq opened this issue May 9, 2024 · 0 comments

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@Aariq
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Aariq commented May 9, 2024

If I remember correctly, we only use ChemmineOB (via ChemmineR) in a few places:

  • smiles2sdf()
  • propOB()
  • exactMassOB()
  • smartsSearchOB()

It may be possible to write our own functions that use the Open Babel C++ library rather than requiring ChemmineOB. This would give greater control over installation and build issues, but would require more knowledge of including C++ code in R packages than I currently have.

@Aariq Aariq added the enhancement New feature or request label May 9, 2024
@Aariq Aariq added difficulty: hard and removed enhancement New feature or request labels May 17, 2024
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