rdkit.Chem.rdCoordGen module¶
Module containing interface to the CoordGen library.
- class rdkit.Chem.rdCoordGen.CoordGenParams(self)¶
Bases:
objectParameters controlling coordinate generation
- SetCoordMap(self, coordMap: dict) None¶
expects a dictionary of Point2D objects with template coordinates
- SetTemplateMol(self, templ: rdkit.Chem.rdchem.Mol) None¶
sets a molecule to be used as the template
- 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¶
(self) -> bool
