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