cdk/cdk-scala-examples

Name: cdk-scala-examples

Owner: The Chemistry Development Kit

Description: Using the CDK from Scala

Created: 2014-04-02 22:52:21.0

Updated: 2017-05-13 18:12:39.0

Pushed: 2014-04-02 23:33:15.0

Homepage: null

Size: 10916

Language: Scala

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README

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