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openchemlib-utils
openchemlib-utils
GroupedDiaIDsOptions
Interface GroupedDiaIDsOptions
interface
GroupedDiaIDsOptions
{
atomLabel
?:
string
;
}
Index
Properties
atom
Label?
Properties
Optional
atom
Label
atom
Label
?:
string
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atom
Label
openchemlib-utils
MoleculesDB
Reactions
TopicMolecule
DiaIDAndInfo
GroupedDiaID
GroupedDiaIDsOptions
FULL_HOSE_CODE
HOSE_CODE_CUT_C_SP3_SP3
combineSmiles
createPolymer
ensureHeterotopicChiralBonds
fragmentAcyclicSingleBonds
getAtomFeatures
getAtoms
getAtomsInfo
getCharge
getConnectivityMatrix
getDiastereotopicAtomIDs
getDiastereotopicAtomIDsAndH
getDiastereotopicAtomIDsFromMolfile
getGroupedDiastereotopicAtomIDs
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