Skip to content
Using the CDK from Scala
Scala
Find file
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Failed to load latest commit information.
src/main
.gitignore
LICENSE
README.md
build.sbt

README.md

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

Something went wrong with that request. Please try again.