edu.duke.cs.osprey/edu.duke.cs.osprey.service.amber/Antechamber

Antechamber

object Antechamber
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Types

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enum AtomTypes : Enum<Antechamber.AtomTypes>
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enum ChargeMethod : Enum<Antechamber.ChargeMethod>
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class Exception(msg: String, pdb: String, results: Antechamber.Results) : RuntimeException
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enum InType : Enum<Antechamber.InType>
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data class Results(exitCode: Int, console: List<String>, mol2: String?, sqm: SQM.Results?)
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Functions

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fun run(serviceDir: Path, inmol: String, inType: Antechamber.InType, atomTypes: Antechamber.AtomTypes, useACDoctor: Boolean = true, generateCharges: Antechamber.ChargeMethod? = null, netCharge: Int? = null, sqmOptions: SQM.Options = SQM.Options()): Antechamber.Results
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