Order of molecules in R-group decomposition

User a561097baa

29-06-2011 00:13:57

Do you have any suggestions how to sort molecules, so that simple substituents appear first and in an organized way in an R-group decomposition, i.e., R= H, CH3, OH, followed by molecules with more complex substituents?


R1    R2    R3

H      H       OH

H      OH    H

OH    H       H

H       OH    OH


ChemAxon fb166edcbd

05-07-2011 13:42:33

Actually we have an option which sets the opposite ordering: heavy groups come first, then H atom matches, finally empty matches. Use --hitOrdering:g to set this behavior:

rgdecomp --hitOrdering:g -q query.mrv targets.smiles

Refer to the RGroupDecompostion user guide for more details.