8.8 OEIFlavor

The OEIFlavor namespace is used to encode bitmasks representing the flavor, or minor file format variations, to the molecular file formats that may be read by OEChem. The Generic namespace within OEIFlavor specify control bits that are common to all of the input formats. Although these code Generic bits are common to all file formats, they may be specified independently for each file format.

The values are set and retrieved using the oemolstreambase::SetFormat and oemolstreambase::GetFormat methods of an oemolistream.

The interpretation of many of these flavor values, is identical to those passed to the corresponding OEChem low-level file format reader. Readers should also consult the flavor documentation for the appropriate low-level file format reader.

namespace OEIFlavor {
  namespace Generic   {
    const unsigned int OEAroModelDaylight = 0x8000;
    const unsigned int OEAroModelOpenEye  = 0x4000;
    const unsigned int OEAroModelTripos   = 0x2000;
    const unsigned int OEAroModelMMFF     = 0x1000;
    const unsigned int OEAroModelMDL      = 0x0800;
    const unsigned int AroMask            = 0xF800;

    const unsigned int Rings              = 0x0400;
    const unsigned int GenericMask        = 0xFC00;
    const unsigned int DEFAULT            = 0xFC00;
    const unsigned int Default            = DEFAULT;
  }
  namespace SMI       {
    const unsigned int Strict  = 0x01;
    const unsigned int Canon   = 0x02;
    const unsigned int DEFAULT = 0x00;
    const unsigned int Default = DEFAULT;
  }
  namespace MDL       {
    const unsigned int Default = 0x0;
  }
  namespace PDB       {
    const unsigned int TER  = 0x01;
    const unsigned int END  = 0x02;
    const unsigned int ENDM = 0x04;
    const unsigned int TerMask = 0x07;

    const unsigned int FormalCrg = 0x08;
    const unsigned int ImplicitH = 0x10;
    const unsigned int BondOrder = 0x20;
    const unsigned int Rings     = 0x40;
    const unsigned int Connect   = 0x80;
    const unsigned int ExtraMask = 0xF8;
    const unsigned int AllMask   = 0xff;
    const unsigned int DEFAULT   = 0xFE;
    const unsigned int Default   = DEFAULT;
  }
  namespace MOL2      {
    const unsigned int M2H = 0x01;
    const unsigned int Default = 0x0;
  }
  namespace BIN       {
    const unsigned int Default = 0x0;
  }
  namespace TDT       {
    const unsigned int Default = 0x0;
  }
  namespace ISM       {
    const unsigned int Default = 0x0;
  }
  namespace MOL2H     {
    const unsigned int Default = 0x0;
  }
  namespace SDF       {
    const unsigned int Default = 0x0;
  }
  namespace CAN       {
    const unsigned int Default = 0x0;
  }
  namespace MF        {
    const unsigned int Default = 0x0;
  }
  namespace XYZ       {
    const unsigned int FormalCrg = 0x01;
    const unsigned int ImplicitH = 0x02;
    const unsigned int BondOrder = 0x04;
    const unsigned int Rings     = 0x08;
    const unsigned int Connect   = 0x10;
    const unsigned int ExtraMask = 0x1f;
    const unsigned int Default   = 0x1F;
  }
  namespace FASTA     {
    const unsigned int Default = 0x0;
  }
  namespace MOPAC     {
    const unsigned int Default = 0x0;
  }
  namespace OEB       {
    const unsigned int Default = 0x0;
  }
  namespace MMOD      {
    const unsigned int FormalCrg = 0x80;
    const unsigned int Default = 0x0;
  }
  namespace SLN       {
    const unsigned int Default = 0x0;
  }
}

Subsections

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1