1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
|
import org.openbabel._
object OBTest {
def main(args: Array[String]) {
println("Loading openbabel_java...")
System.loadLibrary("openbabel_java")
println("Running OBTest...")
run
}
def run() {
val c = new OBConversion
val mol = new OBMol
c.SetInFormat("smi")
c.ReadString(mol, "c1ccccc1")
println("Benzene has " + mol.NumAtoms + " heavy atoms.")
mol.AddHydrogens
println("Benzene has " + mol.NumAtoms + " atoms in total.")
println("The molecular weight of benzene is " + mol.GetMolWt)
}
}
|
