search for: num_h_donors

...-1.68781215 10 -0.14930067 -0.15239717 Best, Andy > From: Dana Honeycutt > > I am working with data sets in which the number and order of columns > may vary, but each column is uniquely identified by its name. E.g., > one data set might have columns > MW logP Num_Rings Num_H_Donors > while another has columns > Num_Rings Num_Atoms Num_H_Donors logP MW > > I would like to be able to perform a principal component > analysis (PCA) > on one data set and save the PCA object to a file. In a > later R session, > I would like to load the object an...

I am working with data sets in which the number and order of columns may vary, but each column is uniquely identified by its name. E.g., one data set might have columns MW logP Num_Rings Num_H_Donors while another has columns Num_Rings Num_Atoms Num_H_Donors logP MW I would like to be able to perform a principal component analysis (PCA) on one data set and save the PCA object to a file. In a later R session, I would like to load the object and then apply the loadings to a new data s...

..., 1, 0, 0)) # write SOM results to stdout rdata.som # write out results write.table(rdata.som$codes, file="c:/temp/A8F.tmp", sep=",", col.names=T, row.names=F, quote=F, append = FALSE) And here are the first few lines of the (large) data file A8A.tmp: ALogP,Molecular_Weight,Num_H_Donors,Num_H_Acceptors,Num_RotatableBonds,Num_Atoms,Num_Rings,Num_AromaticRings 4.216,322.35781,0,4,6,24,2,2 5.752,429.38372,2,4,9,26,2,2 4.425,341.48871,1,5,10,22,1,1 4.366,327.46213,1,5,11,21,1,1 0.261,254.16304,0,8,5,18,2,2 6.45,316.47912,0,0,2,24,5,2 If I compare the A8F.tmp output files produced by...