Sunday, March 28, 2010

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)
    }
  }
}

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