Chemical Terms : Conformation Functions

These functions deal with the spatial arrangement of the atoms.

Example

lowestEnergyConformer()

List of Conformation Functions

Click here for the complete list of Conformation Functions

Name	License	Description	Return value	Parameters	Examples
conformer	Conformation Plugin Group	calculates a conformer of the molecule	the conformer	the conformer index (0-based)	Molecule Context (All) `conformer(0)` returns the first conformer of the input molecule Reaction Context (All)
conformerCount	Conformation Plugin Group	returns the number of calculated conformers	the number of calculated conformers	-	Molecule Context (All) `conformerCount()` returns the number of calculated conformers of the input molecule Reaction Context (All)
conformers	Conformation Plugin Group	calculates conformers of the molecule (maximum number of conformers to be calculated can be set, default: 100)	the conformer array	-	Molecule Context (All) `conformers()` returns conformers of the input molecule in an array Reaction Context (All)
hasValidConformer	Conformation Plugin Group	returns true if the input molecule exist in 3D space (has a valid conformer)	true if the input molecule exist in 3D space	-	Molecule Context (All) `hasValidConformer()` returns true if the input molecule exists in 3D space (has a valid conformer) Reaction Context (All)
lowestEnergyConformer leconformer	Conformation Plugin Group	calculates the lowest energy conformer of the molecule	the lowest energy conformer	-	Molecule Context (All) `lowestEnergyConformer()` returns the lowest energy conformer of the input molecule Reaction Context (All)
mmff94OptimizedStructure	Conformation Plugin Group	calculates the MMFF94 optimized lowest energy conformer	the MMFF94 optimized lowest energy conformer	-	Molecule Context (All) `mmff94OptimizedStructure()`returns the MMFF94 optimized lowest energy conformer of the input molecule Reaction Context (All)