edu.duke.cs.osprey/edu.duke.cs.osprey.molscope.molecule/Molecule/Companion

Companion

object Companion
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Extensions

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fun Molecule.Companion.fromMol2(mol2: String, isPolymer: Boolean? = null): Molecule
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Read a molecule in MOL2 format.

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fun Molecule.Companion.fromMol2WithMetadata(mol2: String, isPolymer: Boolean? = null): Pair<Molecule, Mol2Metadata>
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fun Molecule.Companion.fromOMOL(toml: String, throwOnMissingAtoms: Boolean = DefaultThrowOnMissingAtoms): List<Molecule>
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Read molecules from the OMOL (OSPREY molecule) format.

fun Molecule.Companion.fromOMOL(doc: TomlParseResult, throwOnMissingAtoms: Boolean = DefaultThrowOnMissingAtoms): List<Molecule>
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fun Molecule.Companion.fromOMOLWithAtoms(doc: TomlParseResult, throwOnMissingAtoms: Boolean = DefaultThrowOnMissingAtoms): List<Pair<Molecule, Map<Int, Atom>>>
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fun Molecule.Companion.fromPDB(pdb: String): Molecule
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Read a molecule in PDB format.