chemoinformaics in Scala

Today, I wrote a testcode in Scala. HML

import com.metamolecular.mx.calc.MassCalculator
import com.metamolecular.mx.io.daylight.SMILESReader

object MxTest {
  def main(args: Array[String]) {
    val calc = new MassCalculator
    for (mol <- args) {
      val mw = calc.findAveragedMass(SMILESReader.read(mol))
      println(mol + ": " + mw)
    }
  }
}

LU-decomposition

Today, I decomposed a matrix into an LU-decomposition in R. HML

library(Matrix)
x <- Matrix(rnorm(9), 3, 3)
elu <- expand(lu(x,sparse=F))
y <- elu$L %*% elu$U