8.25 OETriposType

The OETriposType namespace is used to define symbolic constants for Tripos atom types. These values are typically calculated by atom typing, read from a Sybyl mol2 format file and used in writing Sybyl mol2 format files.

namespace OETriposType
{
  const unsigned int Du      =  0;
  const unsigned int Al      =  1;
  const unsigned int Br      =  2;
  const unsigned int C1      =  3;
  const unsigned int C2      =  4;
  const unsigned int C3      =  5;
  const unsigned int Car     =  6;
  const unsigned int Ccat    =  7;
  const unsigned int Ca      =  8;
  const unsigned int Cl      =  9;
  const unsigned int F       = 10;
  const unsigned int H       = 11;
  const unsigned int I       = 12;
  const unsigned int K       = 13;
  const unsigned int Li      = 14;
  const unsigned int Lp      = 15;
  const unsigned int N1      = 16;
  const unsigned int N2      = 17;
  const unsigned int N3      = 18;
  const unsigned int N4      = 19;
  const unsigned int Nam     = 20;
  const unsigned int Nar     = 21;
  const unsigned int Npl3    = 22;
  const unsigned int Na      = 23;
  const unsigned int O2      = 24;
  const unsigned int O3      = 25;
  const unsigned int Oco2    = 26;
  const unsigned int P3      = 27;
  const unsigned int S2      = 28;
  const unsigned int S3      = 29;
  const unsigned int So      = 30;
  const unsigned int So2     = 31;
  const unsigned int Si      = 32;
  const unsigned int MAXTYPE = 33;
}

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1