1 #pragma once 2 #include <string> 3 4 namespace schrodinger 5 { 6 namespace mae 7 { 8 9 const char* const MAE_FORMAT_VERSION = "s_m_m2io_version"; 10 const char* const CT_BLOCK = "f_m_ct"; 11 const char* const CT_TITLE = "s_m_title"; 12 const char* const ATOM_BLOCK = "m_atom"; 13 const char* const ATOM_ATOMIC_NUM = "i_m_atomic_number"; 14 const char* const ATOM_X_COORD = "r_m_x_coord"; 15 const char* const ATOM_Y_COORD = "r_m_y_coord"; 16 const char* const ATOM_Z_COORD = "r_m_z_coord"; 17 const char* const ATOM_FORMAL_CHARGE = "i_m_formal_charge"; 18 const char* const ATOM_PARTIAL_CHARGE = "r_m_charge1"; 19 const char* const BOND_BLOCK = "m_bond"; 20 const char* const BOND_ATOM_1 = "i_m_from"; 21 const char* const BOND_ATOM_2 = "i_m_to"; 22 const char* const BOND_ORDER = "i_m_order"; 23 24 /** 25 * These are the prefixes used to store stereochemical properties in Maestro 26 * files. Each of those properties will be associated to one of these prefixes 27 * plus an integer (integers don't have any particular meaning, they just 28 * prevent the property names from clashing), e.g.: 29 * 30 * s_st_Chirality_1 : 2_R_1_3_5_4 31 * s_st_Chirality_2 : 6_ANR_1_5_7 32 * 33 * Syntax of chirality and pseudochirality properties is the same: 34 * 1. Index of the chiral/pseudochiral atom. 35 * 2. Chiral/pseudochiral label (R/S or ANR/ANS). 36 * 3. Sequence of atoms around the chiral one, ordered by decreasing 37 * Cahn-Ingold-Prelog rank, or atom index, in the case of ANR/ANS. 38 * Elements are separated by underscores. For cases in which only 3 neighboring 39 * indexes are specified, an implicit Hydrogen atom needs to be considered. 40 * 41 * 42 * s_st_EZ_2 : 1_2_3_4_E 43 * 44 * Syntax for bond stereochemistry properties is similar: 45 * 1. Highest C-I-P ranked stereogenical atom at one side of the group. 46 * 2. List of intermediate atoms in the stereochemical group. These are 47 * typically 2 atoms bonded by a double bond, but can be more atoms and not 48 * necessarily bonded by double bonds (e.g. in case of allenes or 49 * allene-like structures) 50 * 3. Highest C-I-P ranked stereogenical atom at the other side of the group. 51 * 4. Stereochemical label for the bond (E/Z) 52 * As in chiral/pseudochiral properties, values are separated by underscores. 53 */ 54 const std::string CT_CHIRALITY_PROP_PREFIX = "s_st_Chirality_"; 55 const std::string CT_EZ_PROP_PREFIX = "s_st_EZ_"; 56 57 /** 58 * This prefix has been deprecated, and will not be used in future Schrodinger 59 * Suite releases. It is included in this header only for the purpose of 60 * documentation and backwards compatibility. The format of the property string 61 * is identical as the one presented in the example for chirality. 62 */ 63 const std::string CT_PSEUDOCHIRALITY_PROP_PREFIX = "s_st_AtomNumChirality_"; 64 65 } // End namespace mae 66 } // End namespace schrodinger 67