Static STRATEGY_Static STRATEGY_Static STRATEGY_Static STRATEGY_Fills all free valences of mol with explicit hydrogens and tries to create a reasonable conformer by starting with the most likely torsion set. If there are collisions, then less likely torsions are tried to find a collision free conformer. If it succeeds, mol receives the modified atom coordinates and mol is returned. If the conformer generation fails, then null is returned. The torsion strategy used is STRATEGY_ADAPTIVE_RANDOM. New 3D-coordinates correctly reflect E/Z and R/S bond/atom parities. This is a convenience method that does not require any initialization.
The molecule that will receive new 3D coordinates in place.
The initializeConformers() method needs to be called before getting individual
conformers of the same molecule by getNextConformerAsMolecule().
Open valences of the passed molecule are filled with hydrogen atoms.
The passed molecule may repeatedly be used as container for a new conformer's atom
coordinates, if it is passed to getNextConformerAsMolecule().
Will be saturated with hydrogen atoms.
Optional options: IInitializeConformersOptionsfalse if there is a structure problem.
Creates the next random, likely or systematic new(!) conformer of the molecule that was passed when calling
initializeConformers(). A new conformer is one, whose combination of torsion angles was not used in a previous conformer created by this function since the last call ofinitializeConformers(). Parameter mol may be null or recycle the original molecule to receive new 3D coordinates. If it is null, then a fresh copy of the original molecule with new atom coordinates is returned. Every call of this method creates a new collision-free conformer until the employed torsion set strategy decides that it cannot generate any more suitable torsion sets.