sdf2ap {ChemmineR} | R Documentation |
Creates from a SDFset
a searchable atom pair library that is stored in a container of class APset
.
sdf2ap(sdfset, type = "AP",uniquePairs=TRUE)
sdfset |
Objects of classes |
type |
if |
uniquePairs |
When the same atom pair occurs more than once in a single compound, should the names be unique or not? Setting this to true will take slightly longer to compute. |
...
APset |
if input is |
AP |
if input is |
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: desc2fp
, SDF2apcmp
, apset2descdb
, cmp.search
, cmp.similarity
Related classes: SDF, SDFset, SDFstr, APset.
## Instance of SDFset class data(sdfsample) sdfset <- sdfsample[1:50] sdf <- sdfsample[[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]) ## Coerce APset to other objects apset2descdb(apset) # returns old list-style AP database tmp <- as(apset, "list") # returns list as(tmp, "APset") # converst list back to APset ## Compound similarity searching with APset cmp.search(apset, apset[1], type=3, cutoff=0.2) plot(sdfset[names(cmp.search(apset, apset[6], type=2, cutoff=0.4))]) ## Identify compounds with identical AP sets cmp.duplicated(apset, type=2) ## Structure similarity clustering cmp.cluster(db=apset, cutoff = c(0.65, 0.5))[1:20,]