Index

A

AddConformerWithCoordinates() (in module rdkit_utilities.rdchem)

AtomFromQueryAtom() (in module rdkit_utilities.rdmolops) AtomToQueryAtom() (in module rdkit_utilities.rdmolops)

C

CalculateElectrostaticEnergy() (in module rdkit_utilities.rdDistGeom) CalculateMMFFCharges() (in module rdkit_utilities.rdDistGeom)

CleanReaction() (in module rdkit_utilities.rdChemReactions) ClickReaction() (in module rdkit_utilities.rdChemReactions) compute_atom_distance_matrix() (in module rdkit_utilities.utilities)

F

FFOptimizeMolecule() (in module rdkit_utilities.rdForceFieldHelpers)

FFOptimizeMoleculeConfs() (in module rdkit_utilities.rdForceFieldHelpers)

G

GenerateConformers() (in module rdkit_utilities.rdDistGeom) get_maximally_diverse_indices() (in module rdkit_utilities.utilities) GetAtomNeighborIndices() (in module rdkit_utilities.rdmolops) GetBestConformerRMS() (in module rdkit_utilities.rdMolAlign)

GetExclusions() (in module rdkit_utilities.rdDistGeom) GetMoleculeForceField() (in module rdkit_utilities.rdForceFieldHelpers) GetSymmetricAtomIndices() (in module rdkit_utilities.rdchem) GetTaggedSubstructMatches() (in module rdkit_utilities.rdchem)

K

KeepConformerIds() (in module rdkit_utilities.rdmolops)

M

module rdkit_utilities.rdchem rdkit_utilities.rdChemReactions rdkit_utilities.rdDistGeom rdkit_utilities.rdForceFieldHelpers rdkit_utilities.rdMolAlign rdkit_utilities.rdmolfiles rdkit_utilities.rdmolops rdkit_utilities.utilities

MolAsMolWithAtoms() (in module rdkit_utilities.rdmolops) MolAsMolWithQueryAtoms() (in module rdkit_utilities.rdmolops) MolFromInput() (in module rdkit_utilities.rdmolfiles) MolToMolWithAtoms() (in module rdkit_utilities.rdmolops) MolToMolWithQueryAtoms() (in module rdkit_utilities.rdmolops)

O

OrderByMapNumber() (in module rdkit_utilities.rdmolops)

R

rdkit_utilities.rdchem module rdkit_utilities.rdChemReactions module rdkit_utilities.rdDistGeom module rdkit_utilities.rdForceFieldHelpers module rdkit_utilities.rdMolAlign module

rdkit_utilities.rdmolfiles module rdkit_utilities.rdmolops module rdkit_utilities.utilities module RemoveConformersOutsideEnergyWindow() (in module rdkit_utilities.rdDistGeom) RemoveTransAcidConformers() (in module rdkit_utilities.rdDistGeom) ReorderConformers() (in module rdkit_utilities.rdmolops) RunOrClickReaction() (in module rdkit_utilities.rdChemReactions)

S

SelectDiverseConformers() (in module rdkit_utilities.rdDistGeom) SelectDiverseELFConformers() (in module rdkit_utilities.rdDistGeom) SelectELFConformers() (in module rdkit_utilities.rdDistGeom)

SetPropsFromDict() (in module rdkit_utilities.rdchem) SortConformersByElectrostaticInteraction() (in module rdkit_utilities.rdDistGeom) SortConformersByEnergy() (in module rdkit_utilities.rdDistGeom) SubsetMol() (in module rdkit_utilities.rdmolops)