Displaying 1 result from an estimated 1 matches for "num_h_acceptors".
2005 Apr 19
0
Changes to batchSOM from 1.9.1 to 2.0.1
...# 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 1.9.1 and 2.0.1,...