openchemlib-utils

Index

Classes

MoleculesDB Reactions TopicMolecule

Interfaces

DiaIDAndInfo GroupedDiaID GroupedDiaIDsOptions

Variables

FULL_HOSE_CODE HOSE_CODE_CUT_C_SP3_SP3

Functions

combineSmiles createPolymer ensureHeterotopicChiralBonds fragmentAcyclicSingleBonds getAtomFeatures getAtoms getAtomsInfo getCharge getConnectivityMatrix getDiastereotopicAtomIDs getDiastereotopicAtomIDsAndH getDiastereotopicAtomIDsFromMolfile getGroupedDiastereotopicAtomIDs getHoseCodes getHoseCodesAndInfo getHoseCodesForAtom getHoseCodesForAtoms getHoseCodesForPath getHoseCodesFromDiastereotopicID getImplicitHydrogensCount getMF getMolfilesMapping getNMRHints getNextNMRHint getPathAndTorsion getPathsInfo getProperties getShortestPaths groupDiastereotopicAtomIDs isCsp3 makeRacemic nbCHO nbCN nbCOOH nbLabileH nbNH2 nbOH parseDwar tagAtom toDiastereotopicSVG toVisualizerMolfile toggleHydrogens

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