Skip to content

Drop ChemmineOB as dependency and call OpenBabel more directly #106

Description

@Aariq

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.

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions