Flexible 3D Alignment

webinar · 10 years ago

Flexible 3D Alignment


Flexible 3D Alignment maximizes the overlap of atoms of the same type for different molecules. Extended atom types are assigned to each atom to enable more chemically relevant atom pairing. For instance, aromatic nitrogen atom is not matched against a tertiary amine. Types differentiate atomic number, hybridization state and aromaticity, eg. ethene and benzene cannot be aligned.

As well as unguided/automatic alignment, the process can be guided by pairing atoms using the reaction arrow.