OEFPBondTypeΒΆ
This namespace contains bond typing options that are to be passed to the OEMakePathFP function. Bond type options control how the bonds of the enumerated paths are encoded during the fingerprint generation.
BondOrder
This flag indicates that bond order information is encoded into the generated fingerprint, i.e., if two paths are composed of bonds with different bond orders (the value returned by the OEBondBase.GetOrder method) then the two paths will be mapped to different bits of the fingerprint.
Chiral
This flag indicates that chiral and non-chiral bonds (the value returned by the OEBondBase.IsChiral method) are distinguished during the path fingerprint generation. For example, the path fingerprint of molecules CC=CC and C/C=C/C will be only different if the OEFPBondType_Chiral flag is set.
Note
Cis and trans chiral bonds can not be distinguished when the OEFPBondType_Chiral flag is set. Path fingerprints generated for molecules C\C=C/C and C/C=C/C will always be identical.
InRing
This flag indicates that bond topology information is encoded into the generated fingerprint, i.e., if two paths are composed of bonds with different bond topology (the value returned by the OEBondBase.IsInRing method) then the two paths will be mapped to different bits of the fingerprint.
DefaultBond
Combination of OEFPBondType_BondOrder and OEFPBondType_Chiral bond typing flags.
