openchemlib-utils

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
getNextNMRHint
getNMRHints
getPathAndTorsion
getPathsInfo
getProperties
getShortestPaths
groupDiastereotopicAtomIDs
isCsp3
makeRacemic
nbCHO
nbCN
nbCOOH
nbLabileH
nbNH2
nbOH
parseDwar
tagAtom
toDiastereotopicSVG
toggleHydrogens
toVisualizerMolfile