db.explain {ChemmineR} | R Documentation |
'db.explain' will take an atom-pair descriptor in numeric or a set of such descriptors, and interpret what they represent in a more human readable way.
db.explain(desc)
desc |
The descriptor or the array/vector of descriptors |
'desc' can be a single numeric giving a single descriptor or can be any container data type, such as vector or array, such that 'length(desc)' returns 2 or larger.
Return a character vector describing the descriptors.
# load sample database from web db <- cmp.parse("http://bioweb.ucr.edu/ChemMineV2/static/example_db.sdf") # explain descriptor 1 of compound 1 db.explain(db$descdb[[1]][[1]]) # explain descriptor 1 to 10 of compound 1 db.explain(db$descdb[[1]][1:10]) # explain all descriptors of compound 1 db.explain(db$descdb[[1]])