rdkit.Chem.rdCoordGen module

Module containing interface to the CoordGen library.

rdkit.Chem.rdCoordGen.AddCoords((Mol)mol[, (AtomPairsParameters)params=None]) → None :

Add 2D coordinates. ARGUMENTS:

• mol: molecule to modify

• params: (optional) parameters controlling the coordinate generation

C++ signature :

void AddCoords(RDKit::ROMol {lvalue} [,boost::python::api::object {lvalue}=None])

class rdkit.Chem.rdCoordGen.CoordGenParams((object)arg1)

Bases: instance

Parameters controlling coordinate generation

C++ signature :

void __init__(_object*)

SetCoordMap((CoordGenParams)self, (dict)coordMap) → None :

expects a dictionary of Point2D objects with template coordinates

C++ signature :

void SetCoordMap(RDKit::CoordGen::CoordGenParams*,boost::python::dict {lvalue})

SetTemplateMol((CoordGenParams)self, (Mol)templ) → None :

sets a molecule to be used as the template

C++ signature :

void SetTemplateMol(RDKit::CoordGen::CoordGenParams*,RDKit::ROMol const*)

property coordgenScaling

scaling factor for a single bond

property dbg_useConstrained

for debugging use

property dbg_useFixed

for debugging use

property minimizerPrecision

controls sketcher precision

property sketcherBestPrecision

highest quality (and slowest) precision setting

property sketcherCoarsePrecision

“coarse” (fastest) precision setting, produces good-quality coordinates most of the time, this is the default setting for the RDKit

property sketcherQuickPrecision

faster precision setting

property sketcherStandardPrecision

standard quality precision setting, the default for the coordgen project

property templateFileDir

directory containing the templates.mae file

property treatNonterminalBondsToMetalAsZOBs

rdkit.Chem.rdCoordGen.SetDefaultTemplateFileDir((str)dir) → None :

C++ signature :

void SetDefaultTemplateFileDir(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)