8.4 OEExprOpts

The OEExprOpts namespace contains expression options that are to be passed to the OEQMolBase::BuildExpressions (Section 3.31.3) method. Expression options control how matching expressions are built based on the atom and bond data present in the query molecule at the point when the OEQMolBase::BuildExpressions method is called.

namespace OEExprOpts
{
  const unsigned int Mass                = 0x1;
  const unsigned int HCount              = 0x2;
  const unsigned int ImplicitHCount      = 0x4;
  const unsigned int FormalCharge        = 0x8;
  const unsigned int StrictFormalCharge  = 0x10;
  const unsigned int Degree              = 0x20;
  const unsigned int ExplicitDegree      = 0x40;
  const unsigned int Valence             = 0x80;
  const unsigned int Hybridization       = 0x100;
  const unsigned int AtomicNumber        = 0x200;
  const unsigned int EqMetal             = 0x400;
  const unsigned int EqHalogen           = 0x800;
  const unsigned int EqON                = 0x1000;
  const unsigned int EqONS               = 0x2000;
  const unsigned int EqPS                = 0x4000;
  const unsigned int EqAromatic          = 0x8000;
  const unsigned int EqCHalogen          = 0x10000;
  const unsigned int EqCAliphaticONS     = 0x20000;
  const unsigned int EqCPSAcidRoot       = 0x40000;
  const unsigned int EqKetoneSulfoneRoot = 0x80000;
  const unsigned int BondOrder           = 0x1;
  const unsigned int EqSingleDouble      = 0x2;
  const unsigned int EqDoubleTriple      = 0x4;
  const unsigned int EqNotAromatic       = 0x100000;
  const unsigned int Aromaticity         = 0x200000;
  const unsigned int RingMember          = 0x400000;
  const unsigned int Chiral              = 0x800000;
  const unsigned int Stereo              = 0x800000;
  const unsigned int IntType             = 0x1000000;
  const unsigned int StringType          = 0x2000000;
  const unsigned int DefaultAtoms = AtomicNumber|Aromaticity|FormalCharge;
  const unsigned int DefaultBonds = BondOrder|Aromaticity;
  const unsigned int ExactAtoms = AtomicNumber|Aromaticity|
                                  StrictFormalCharge|Degree|HCount|
                                  Chiral|Mass|RingMember;
  const unsigned int ExactBonds = BondOrder|Aromaticity|RingMember|Stereo;
  const unsigned int AutomorphAtoms = AtomicNumber|Aromaticity|
                                      Degree|Chiral|HCount;
  const unsigned int AutomorphBonds = Aromaticity;
}

Subsections

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1