Class EmbedParameters

__init__( (object)arg1) -> None :

    C++ signature :
        void __init__(_object*)

Overrides: object.__init__

helper for pickle

Overrides: object.__reduce__

(inherited documentation)

boxSizeMult

determines the size of the box used for random coordinates

Get Method:

unreachable(...)

Set Method:

unreachable(...)

clearConfs

clear all existing conformations on the molecule

Get Method:

unreachable(...)

Set Method:

unreachable(...)

enforceChirality

enforce correct chirilaty if chiral centers are present

Get Method:

unreachable(...)

Set Method:

unreachable(...)

ignoreSmoothingFailures

try and embed the molecule if if triangle smoothing of the bounds matrix fails

Get Method:

unreachable(...)

Set Method:

unreachable(...)

maxIterations

maximum number of embedding attempts to use for a single conformation

Get Method:

unreachable(...)

Set Method:

unreachable(...)

numThreads

number of threads to use when embedding multiple conformations

Get Method:

unreachable(...)

Set Method:

unreachable(...)

numZeroFail

fail embedding if we have at least this many zero eigenvalues

Get Method:

unreachable(...)

Set Method:

unreachable(...)

onlyHeavyAtomsForRMS

Only consider heavy atoms when doing RMS filtering

Get Method:

unreachable(...)

Set Method:

unreachable(...)

optimizerForceTol

the tolerance to be used during the distance-geometry force field minimization

Get Method:

unreachable(...)

Set Method:

unreachable(...)

pruneRmsThresh

used to filter multiple conformations: keep only conformations that are at least this far apart from each other

Get Method:

unreachable(...)

Set Method:

unreachable(...)

randNegEig

if the embedding yields a negative eigenvalue, pick coordinates that correspond to this component at random

Get Method:

unreachable(...)

Set Method:

unreachable(...)

randomSeed

seed for the random number generator

Get Method:

unreachable(...)

Set Method:

unreachable(...)

useBasicKnowledge

impose basic-knowledge constraints such as flat rings

Get Method:

unreachable(...)

Set Method:

unreachable(...)

useExpTorsionAnglePrefs

impose experimental torsion angle preferences

Get Method:

unreachable(...)

Set Method:

unreachable(...)

useRandomCoords

start the embedding from random coordinates instead of using eigenvalues of the distance matrix

Get Method:

unreachable(...)

Set Method:

unreachable(...)

verbose

be verbose about configuration

Get Method:

unreachable(...)

Set Method:

unreachable(...)