Align molecules by maximum common substructure

A program that aligns a database of molecules with a reference molecule based on the maximum common substructure (MCS) between the reference and each query. The output file consists of the input reference molecule and then each aligned database molecule.

Example

prompt > mcs3dalign ligand.pdb dbase.oeb.gz output.oeb.gz

Code

Download code

mcs3dalign.cpp

See also

• OEMCSSearch class

• OERotate function

• OETranslate function