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)
}
}
}
Sunday, March 28, 2010
chemoinformaics in Scala
Today, I wrote a testcode in Scala. HML
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