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openchemlib-utils
openchemlib-utils
getNMRHints
Function getNMRHints
getNMRHints
(
correct
,
proposed
,
options
?
)
:
{
hash
:
number
;
message
:
string
;
}
[]
Parameters
correct
:
Molecule
proposed
:
Molecule
Optional
options
:
Record
<
string
,
any
>
= {}
Returns
{
hash
:
number
;
message
:
string
;
}
[]
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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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