# #——风格,回声= FALSE,结果= '飞机 '-------------------------------------------------------- BiocStyle:减价()选项(宽度= 100,max.print = 1000) knitr:: opts_chunk设置(eval = as.logical (Sys美元。gettenv ("KNITR_EVAL", "TRUE")),缓存=as.logical(Sys. value)。gettenv ("KNITR_CACHE", "TRUE")) ## ----设置,echo=FALSE, messages=FALSE,警告= FALSE -------------------------------------------- suppressPackageStartupMessages({库(eiR)库(ChemmineR ) }) ## ------------------------------------------------------------------------------------------------- 图书馆(eiR)数据(sdfsample) eiInit (sdfsample [1:9 9], priorityFn = randomPriorities ) ## ------------------------------------------------------------------------------------------------- r < 40 - 60 d < runId < - eiMakeDb (r d) # #——一项= FALSE,无花果= TRUE -------------------------------------------------------------------------- # 发现化合物相似查询结果= eiQuery (runId, sdfsample [45], K = 10, asSimilarity = TRUE)打印(结果)#比较传统的相似性搜索:数据(apset)打印(cmp.search (apset apset[45],类型= 3,截止= 4,安静= TRUE)) cid (sdfsample) = sdfid (sdfsample)情节(sdfsample[结果目标[1:4]]美元,regenCoords = TRUE,打印= FALSE) # # - = FALSE ----------------------------------------------------------------------------------- eiAdd (runId sdfsample [100 ]) ## ---- = ' asis呼应= FALSE,结果 '--------------------------------------------------------------- # 在windows中使用的文件句柄似乎eiAdd #不马上关闭,首先我们在这里等待一个小Sys.sleep (1) # # - = FALSE ----------------------------------------------------------------------------------- eiPerformanceTest (runId K = 22) # # - eval = FALSE ----------------------------------------------------------------------------------- # 集群< - eiCluster (runId K = 5, minNbrs = 2,截止= 0.5)# byCluster(集群 ) ## ------------------------------------------------------------------------------------------------- setDefaultDistance(“美联社”,函数(d1, d2) 1-cmp.similarity (d1, d2)) setDefaultDistance (fp,函数(d1, d2) 1-fpSim (d1, d2 ) ) ## ------------------------------------------------------------------------------------------------- addTransform(“美联社”、“自卫队”,toObject = function(输入、康涅狄格州= NULL dir =“。”){sdfset =如果(is.character(输入)& & file.exists(输入)){read.SDFset(输入)}其他如果(继承(输入,“sdfset”)输入别的},{{停止(粘贴(“未知类型为“输入”,或文件名不存在。type found:",class(input)))} list(names=sdfid(sdfset),descriptors=sdf2ap(sdfset))}) addTransform("ap", toString = function(apset,conn=NULL,dir="."){unlist(lapply(ap(apset), function(x) paste(x,collapse=", "))}, toObject= function(v,conn=NULL,dir="."){if(继承(v,"list") || length(v)==0) return(v) as(if(!继承(v," apset ")){names(v)=as.character(1:length(v));read.AP (v,类型=“美联社”,isFile = FALSE)}其他v,”列表 ") } ) ## ---- 呼应= FALSE, = FALSE ------------------------------------------------------------------------ 分离(“数据”,递归= TRUE)拆开(粘贴(“运行”,r, d, 9 =“-”),递归= TRUE) # #——sessionInfo,结果= '飞机 '------------------------------------------------------------------ sessionInfo ()