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convertResultToInChI(OpsinResult) - Static method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Converts an OPSIN result to InChI.

convertResultToInChI(OpsinResult) - Static method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Converts an OPSIN result to InChI.

convertResultToStdInChI(OpsinResult) - Static method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Converts an OPSIN result to StdInChI.

convertResultToStdInChI(OpsinResult) - Static method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Converts an OPSIN result to StdInChI.

convertResultToStdInChIKey(OpsinResult) - Static method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Converts an OPSIN result to a StdInChIKey.

convertResultToStdInChIKey(OpsinResult) - Static method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Converts an OPSIN result to a StdInChIKey.

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InchiPruner - Class in uk.ac.cam.ch.wwmm.opsin

InchiPruner - Class in uk.ac.cam.ch.wwmm.opsin

InchiPruner() - Constructor for class uk.ac.cam.ch.wwmm.opsin.InchiPruner

InchiPruner() - Constructor for class uk.ac.cam.ch.wwmm.opsin.InchiPruner

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mainAndChargeLayers(String) - Static method in class uk.ac.cam.ch.wwmm.opsin.InchiPruner

Return a modified version of the given InChI where the: stereochemistry, fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removed

mainAndChargeLayers(String) - Static method in class uk.ac.cam.ch.wwmm.opsin.InchiPruner

Return a modified version of the given InChI where the: stereochemistry, fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removed

mainChargeAndStereochemistryLayers(String) - Static method in class uk.ac.cam.ch.wwmm.opsin.InchiPruner

Return a modified version of the given InChI where the: fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removed

mainChargeAndStereochemistryLayers(String) - Static method in class uk.ac.cam.ch.wwmm.opsin.InchiPruner

Return a modified version of the given InChI where the: fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removed

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NameToInchi - Class in uk.ac.cam.ch.wwmm.opsin

Allows the conversion of OPSIN's output into (Std)InChIs or StdInChIKeys Also can be used, as a convenience method, to directly convert chemical names to (Std)InChIs or StdInChIKeys

NameToInchi - Class in uk.ac.cam.ch.wwmm.opsin

Allows the conversion of OPSIN's output into (Std)InChIs or StdInChIKeys Also can be used, as a convenience method, to directly convert chemical names to (Std)InChIs or StdInChIKeys

NameToInchi() - Constructor for class uk.ac.cam.ch.wwmm.opsin.NameToInchi

NameToInchi() - Constructor for class uk.ac.cam.ch.wwmm.opsin.NameToInchi

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parseToInchi(String) - Method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Parses a chemical name, returning an InChI representation of the molecule.

parseToInchi(String) - Method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Parses a chemical name, returning an InChI representation of the molecule.

parseToStdInchi(String) - Method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Parses a chemical name, returning a StdInChI representation of the molecule.

parseToStdInchi(String) - Method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Parses a chemical name, returning a StdInChI representation of the molecule.

parseToStdInchiKey(String) - Method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Parses a chemical name, returning a StdInChIKey for the molecule.

parseToStdInchiKey(String) - Method in class uk.ac.cam.ch.wwmm.opsin.NameToInchi

Parses a chemical name, returning a StdInChIKey for the molecule.

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uk.ac.cam.ch.wwmm.opsin - package uk.ac.cam.ch.wwmm.opsin

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