cdk-scala-examples

This is an example project that uses the CDK from Scala. The project uses SBT to compile and will automatically fetch the CDK dependency. A selection of tasks from the Chemical Toolkit Rosetta Wiki are included and can be run via sbt from the command line.

Convert a SMILES string to canonical SMILES

Run: $ sbt 'run-main ctr.CanSmi'
Src: ctr.CanSmi.scala

Ring counts in a SMILES file

Run: $ sbt 'run-main ctr.CircuitRank'
Src: ctr.CircuitRank.scala

Report SDfile reconds with a weight range

Run: $ sbt 'run-main ctr.MolWeight'
Src: ctr.MolWeight.scala

Unique SMARTS matches against a SMILES string

Run: $ sbt 'run-main ctr.SmaMatch'
Src: ctr.SmaMatch.scala

Find the graph diameter

Run: $ sbt 'run-main ctr.GraphDiameter'
Src: ctr.GraphDiameter.scala