This commit improves the definition of rotatable bonds in the ligand torsion tree construction. Changes include:
Excluding terminal methyl, hydroxyl, and amine groups from being defined as rotatable single bonds.
Preventing single bonds within peptide bond planes and adjacent conjugated systems from being classified as rotatable.
These updates address issues where inappropriate torsional degrees of freedom were assigned, leading to unrealistic ligand conformations during the docking process.
Update ligand torsion tree construction rules
This commit improves the definition of rotatable bonds in the ligand torsion tree construction. Changes include:
These updates address issues where inappropriate torsional degrees of freedom were assigned, leading to unrealistic ligand conformations during the docking process.