openchemlib-utils
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openchemlib-utils
Classes
MoleculesDB
Reactions
TopicMolecule
Interfaces
DiaIDAndInfo
GetNMRHintsOptions
GroupedDiaID
GroupedDiaIDsOptions
NMRHint
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
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Classes
Molecules
DB
Reactions
Topic
Molecule
Interfaces
Dia
ID
And
Info
Get
NMR
Hints
Options
Grouped
Dia
ID
Grouped
Dia
I
Ds
Options
NMR
Hint
Variables
FULL_
HOSE_
CODE
HOSE_
CODE_
CUT_
C_
SP3_
SP3
Functions
combine
Smiles
create
Polymer
ensure
Heterotopic
Chiral
Bonds
fragment
Acyclic
Single
Bonds
get
Atom
Features
get
Atoms
get
Atoms
Info
get
Charge
get
Connectivity
Matrix
get
Diastereotopic
Atom
I
Ds
get
Diastereotopic
Atom
I
Ds
And
H
get
Diastereotopic
Atom
I
Ds
From
Molfile
get
Grouped
Diastereotopic
Atom
I
Ds
get
Hose
Codes
get
Hose
Codes
And
Info
get
Hose
Codes
For
Atom
get
Hose
Codes
For
Atoms
get
Hose
Codes
For
Path
get
Hose
Codes
From
Diastereotopic
ID
get
Implicit
Hydrogens
Count
get
MF
get
Molfiles
Mapping
get
Next
NMR
Hint
get
NMR
Hints
get
Path
And
Torsion
get
Paths
Info
get
Properties
get
Shortest
Paths
group
Diastereotopic
Atom
I
Ds
is
Csp3
make
Racemic
nb
CHO
nb
CN
nb
COOH
nb
Labile
H
nb
NH2
nb
OH
parse
Dwar
tag
Atom
to
Diastereotopic
SVG
toggle
Hydrogens
to
Visualizer
Molfile
openchemlib-utils
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