ap {ChemmineR} | R Documentation |
AP/APset
Returns atom pair component of objects of class AP
or APset
as list of vectors.
ap(x)
x |
Object of class |
...
List |
with one to many of following components: |
numeric |
atom pairs |
Thomas Girke
Chen X and Reynolds CH (2002). "Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients", J Chem Inf Comput Sci.
Functions: SDF2apcmp
, apset2descdb
, cmp.search
, cmp.similarity
## Instance of SDFset class data(sdfsample) sdfset <- sdfsample[1:50] sdf <- sdfset[[1]] ## Compute atom pair library ap <- sdf2ap(sdf) (apset <- sdf2ap(sdfset)) view(apset[1:4]) ## Return main components of APset object cid(apset[1:4]) # compound IDs ap(apset[1:4]) # atom pair descriptors ## Return atom pairs in human readable format db.explain(apset[1])