smartsSearchOB {ChemmineR} | R Documentation |
Perform searches for SMARTS patterns using Open Babel (requires ChemmineOB package to be installed).
smartsSearchOB(sdfset, smartsPattern, uniqueMatches = TRUE)
sdfset |
An SDFset of the compounds you want to search |
smartsPattern |
The SMARTS pattern as a string. |
uniqueMatches |
If true, only return the number of distinct matches, otherwise return the number of all matches. |
Returns a vector of counts, one for each input compound.
Kevin Horan
## Not run: library(ChemmineOB) data(sdfsample) #look for rotable bonds rotableBonds = smartsSearchOB(sdfsample[1:5],"[!$(*#*)&!D1]-!@[!$(*#*)&!D1]",uniqueMatches=FALSE) ## End(Not run)