rdkit.Chem.rdCoordGen module — The RDKit 2025.09.6 documentation

# rdkit.Chem.rdCoordGen module

Module containing interface to the CoordGen library.

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

  Add 2D coordinates. :param - mol: molecule to modify :param - 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) → None :

  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, (rdkit.Chem.rdchem.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

    None( (rdkit.Chem.rdCoordGen.CoordGenParams)arg1) -> bool:

    C++ signature :

      bool {lvalue} None(RDKit::CoordGen::CoordGenParams {lvalue})

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

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