Loading...
Searching...
No Matches
RDKit::DGeomHelpers::EmbedParameters Member List

This is the complete list of members for RDKit::DGeomHelpers::EmbedParameters, including all inherited members.

basinThresh | RDKit::DGeomHelpers::EmbedParameters |
boundsMat | RDKit::DGeomHelpers::EmbedParameters |
boundsMatForceScaling | RDKit::DGeomHelpers::EmbedParameters |
boxSizeMult | RDKit::DGeomHelpers::EmbedParameters |
callback | RDKit::DGeomHelpers::EmbedParameters |
clearConfs | RDKit::DGeomHelpers::EmbedParameters |
coordMap | RDKit::DGeomHelpers::EmbedParameters |
CPCI | RDKit::DGeomHelpers::EmbedParameters |
embedFragmentsSeparately | RDKit::DGeomHelpers::EmbedParameters |
EmbedParameters() | RDKit::DGeomHelpers::EmbedParameters | inline

EmbedParameters(unsigned int maxIterations, int numThreads, int randomSeed, bool clearConfs, bool useRandomCoords, double boxSizeMult, bool randNegEig, unsigned int numZeroFail, const std::map< int, RDGeom::Point3D > *coordMap, double optimizerForceTol, bool ignoreSmoothingFailures, bool enforceChirality, bool useExpTorsionAnglePrefs, bool useBasicKnowledge, bool verbose, double basinThresh, double pruneRmsThresh, bool onlyHeavyAtomsForRMS, unsigned int ETversion=1, const DistGeom::BoundsMatrix *boundsMat=nullptr, bool embedFragmentsSeparately=true, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useMacrocycle14config=false, std::shared_ptr< std::map< std::pair< unsigned int, unsigned int >, double > > CPCI=nullptr, void(*callback)(unsigned int)=nullptr)

RDKit::DGeomHelpers::EmbedParameters

inline

enableSequentialRandomSeeds | RDKit::DGeomHelpers::EmbedParameters |
enforceChirality | RDKit::DGeomHelpers::EmbedParameters |
ETversion | RDKit::DGeomHelpers::EmbedParameters |
failures | RDKit::DGeomHelpers::EmbedParameters |
forceTransAmides | RDKit::DGeomHelpers::EmbedParameters |
ignoreSmoothingFailures | RDKit::DGeomHelpers::EmbedParameters |
maxIterations | RDKit::DGeomHelpers::EmbedParameters |
numThreads | RDKit::DGeomHelpers::EmbedParameters |
numZeroFail | RDKit::DGeomHelpers::EmbedParameters |
onlyHeavyAtomsForRMS | RDKit::DGeomHelpers::EmbedParameters |
optimizerForceTol | RDKit::DGeomHelpers::EmbedParameters |
pruneRmsThresh | RDKit::DGeomHelpers::EmbedParameters |
randNegEig | RDKit::DGeomHelpers::EmbedParameters |
randomSeed | RDKit::DGeomHelpers::EmbedParameters |
trackFailures | RDKit::DGeomHelpers::EmbedParameters |
useBasicKnowledge | RDKit::DGeomHelpers::EmbedParameters |
useExpTorsionAnglePrefs | RDKit::DGeomHelpers::EmbedParameters |
useMacrocycle14config | RDKit::DGeomHelpers::EmbedParameters |
useMacrocycleTorsions | RDKit::DGeomHelpers::EmbedParameters |
useRandomCoords | RDKit::DGeomHelpers::EmbedParameters |
useSmallRingTorsions | RDKit::DGeomHelpers::EmbedParameters |
useSymmetryForPruning | RDKit::DGeomHelpers::EmbedParameters |
verbose | RDKit::DGeomHelpers::EmbedParameters |