VeraChem - Version VFilter - Small Molecule Tools - Manual

VFilter analyzes multiple conformations of a molecule and removes conformations that are identical to within user-specified tolerances. Both global and local chemical symmetries are accounted for when comparing a pair of conformations. For example, if two conformations differ only by a 180º rotation of a benzene ring, the local symmetry of the benzene is detected and applied so that the two conformations are recognized as identical. Alternate resonance forms, but not tautomers, are also accounted for when identifying symmetries. Analyzes ensembles of molecular conformations and removes repeats Takes into account local and global molecular symmetries Symmetry detection recognizes resonance forms.