OEFPAtomTypeΒΆ
This namespace contains atom typing options that are to be passed to the OEMakePathFP function. Atom type options control how the atoms of the enumerated paths are encoded during the path fingerprint generation.
See also
- Atom and Bond Typing section
AtomicNumber
This flag indicates that atomic number information is encoded into the generated fingerprint, i.e., if two paths are composed of atoms with different atomic numbers (the value returned by the OEAtomBase.GetAtomicNum method), then the two paths will be mapped to different bits of the fingerprint.
Aromaticity
This flag indicates that atom aromaticity information (returned by the OEAtomBase.IsAromatic method) is encoded into the generated fingerprint, i.e., an aromatic and an aliphatic path will be mapped to different bits of the fingerprint.
Chiral
This flag indicates that chiral and non-chiral atoms (value returned by the OEAtomBase.IsChiral method) are distinguished during the fingerprint generation. For example, the path fingerprint of molecules N[C@@](O)C and NC(O)C will only be different if the OEFPAtomType_Chiral flag is set.
Note
Different stereoisomers of molecules can not be distinguished when the OEFPAtomType_Chiral flag is set. Fingerprints generated for molecules N[C@@](O)C and N[C@](O)C will be always identical.
FormalCharge
This flag indicates that formal charge information (the value returned by the OEAtomBase.GetFormalCharge method) is encoded into the generated fingerprint.
HvyDegree
This flag indicates that heavy degree information (the value returned by the OEAtomBase.GetHvyDegree method) is encoded into the generated fingerprint.
Hybridization
This flag indicates that formal charge information (the value returned by the OEAtomBase.GetHyb method) is encoded into the generated fingerprint.
InRing
This flag indicates that atom topology information is encoded into the generated fingerprint, i.e., if two paths are composed of atoms with different atom topology (the value returned by the OEAtomBase.IsInRing method) then the two paths will be mapped to different bits of the fingerprint.
EqHalogen
This flag modifies the meaning of OEFPAtomType_AtomicNumber flag. If the OEFPAtomType_EqHalogen flag is set then halide atoms (OEElemNo_F, OEElemNo_Cl, OEElemNo_Br, and OEElemNo_I) are considered equivalent during the fingerprint generation.
EqAromatic
This flag modifies the meaning of the OEFPAtomType_AtomicNumber flag. If the OEFPAtomType_EqAromatic flag is set then aromatic atoms are considered equivalent during the fingerprint generation.
DefaultAtom
Combination of OEFPAtomType_AtomicNumber OEFPAtomType_Aromaticity OEFPAtomType_Chiral OEFPAtomType_FormalCharge OEFPAtomType_HvyDegree OEFPAtomType_Hybridization and OEFPAtomType_EqHalogen atom typing flags.
