Index

A

AddConformer() (mace.Complex method) AddConformers() (mace.Complex method)

AddConstrainedConformer() (mace.Complex method) AddConstrainedConformers() (mace.Complex method) AddSubsToMol() (in module mace)

C

Complex (class in mace) ComplexFromLigands() (in module mace)

ComplexFromMol() (in module mace) ComplexFromXYZFile() (in module mace)

E

err_init (mace.Complex attribute)

G

geom (mace.Complex attribute) GetBondedLigand() (mace.Complex method) GetConfEnergy() (mace.Complex method)

GetMinEnergyConfId() (mace.Complex method) GetNumConformers() (mace.Complex method) GetRepresentativeConfs() (mace.Complex method) GetStereomers() (mace.Complex method)

I

IsEnantiomer() (mace.Complex method)

IsEnantiomeric() (mace.Complex method) IsEqual() (mace.Complex method)

M

mace module maxResonanceStructures (mace.Complex attribute) module mace

mol (mace.Complex attribute) mol3D (mace.Complex attribute) mol3Dx (mace.Complex attribute) MolFromSmiles() (in module mace) MolToSmiles() (in module mace)

O

Optimize() (mace.Complex method)

OrderConfsByEnergy() (mace.Complex method)

R

RemoveAllConformers() (mace.Complex method)

RemoveConformer() (mace.Complex method)

S

smiles_init (mace.Complex attribute)

T

ToMultipleXYZ() (mace.Complex method) ToMultipleXYZBlock() (mace.Complex method)

ToXYZ() (mace.Complex method) ToXYZBlock() (mace.Complex method)