rdkit/Code/GraphMol/FileParsers/test_data/stereochem.mae

{ 
 s_m_m2io_version
 :::
 2.0.0 
} 

f_m_ct { 
 s_m_title
 b_sd_chiral_flag
 i_sd_version
 i_m_ct_enhanced_stereo_status
 s_st_EZ_1
 s_st_EZ_2
 i_m_ct_format
 :::
 "" 
  0
  0
  0
  1_2_3_4_E 
  3_4_5_6_Z 
  2
 m_depend[2] { 
  # First column is dependency index #
  i_m_depend_dependency
  s_m_depend_property
  :::
  1 10 s_st_EZ_1 
  2 10 s_st_EZ_2 
  :::
 } 
 m_atom[6] { 
  # First column is atom index #
  i_m_mmod_type
  r_m_x_coord
  r_m_y_coord
  r_m_z_coord
  i_m_residue_number
  i_m_color
  i_m_atomic_number
  :::
  1 6 -1.683500 -0.582600 0.000000 900 2 6
  2 7 -1.131500 0.030500 0.000000 900 2 6
  3 7 -0.306500 0.030500 0.000000 900 2 6
  4 7 0.306500 0.582600 0.000000 900 2 6
  5 7 1.131500 0.582600 0.000000 900 2 6
  6 6 1.683500 -0.030500 0.000000 900 2 6
  :::
 } 
 m_bond[5] { 
  # First column is bond index #
  i_m_from
  i_m_to
  i_m_order
  :::
  1 1 2 1
  2 2 3 2
  3 3 4 1
  4 4 5 2
  5 5 6 1
  :::
 } 
} 


f_m_ct { 
 s_m_title
 b_sd_chiral_flag
 i_sd_version
 s_st_Chirality_1
 s_st_Chirality_2
 i_m_ct_enhanced_stereo_status
 i_m_ct_format
 :::
 "" 
  0
  0
  2_R_1_3_5_4 
  5_S_6_2_7 
  0
  2
 m_depend[2] { 
  # First column is dependency index #
  i_m_depend_dependency
  s_m_depend_property
  :::
  1 10 s_st_Chirality_1 
  2 10 s_st_Chirality_2 
  :::
 } 
 m_atom[7] { 
  # First column is atom index #
  i_m_mmod_type
  r_m_x_coord
  r_m_y_coord
  r_m_z_coord
  i_m_residue_number
  i_m_color
  i_m_atomic_number
  i_sd_original_parity
  :::
  1 57 -1.182200 -0.023400 0.000000 900 9 17 <>
  2 3 -0.357200 -0.023400 0.000000 900 2 6 1
  3 56 0.055100 0.690900 0.000000 900 8 9 <>
  4 41 0.127600 -0.690900 0.000000 900 21 1 <>
  5 4 0.467700 -0.023400 0.000000 900 2 6 1
  6 56 1.182200 0.389000 0.000000 900 8 9 <>
  7 6 1.135200 -0.508400 0.000000 900 2 6 <>
  :::
 } 
 m_bond[6] { 
  # First column is bond index #
  i_m_from
  i_m_to
  i_m_order
  i_sd_original_parity
  :::
  1 1 2 1 <>
  2 2 5 1 <>
  3 2 3 1 3
  4 2 4 1 <>
  5 5 7 1 1
  6 5 6 1 <>
  :::
 } 
} 

f_m_ct { 
 s_m_title
 b_sd_chiral_flag
 i_sd_version
 s_st_AtomNumChirality_1
 s_st_AtomNumChirality_2
 i_m_ct_enhanced_stereo_status
 i_m_ct_format
 :::
 "" 
  0
  0
  3_ANR_2_4_8 
  6_ANR_1_5_7 
  0
  2
 m_depend[2] { 
  # First column is dependency index #
  i_m_depend_dependency
  s_m_depend_property
  :::
  1 10 s_st_AtomNumChirality_1 
  2 10 s_st_AtomNumChirality_2 
  :::
 } 
 m_atom[8] { 
  # First column is atom index #
  i_m_mmod_type
  r_m_x_coord
  r_m_y_coord
  r_m_z_coord
  i_m_residue_number
  i_m_color
  i_m_atomic_number
  i_sd_original_parity
  :::
  1 5 0.000000 0.825000 0.000000 900 2 6 <>
  2 5 -0.714500 0.412500 0.000000 900 2 6 <>
  3 4 -0.714500 -0.412600 0.000000 900 2 6 1
  4 5 0.000000 -0.825000 0.000000 900 2 6 <>
  5 5 0.714500 -0.412600 0.000000 900 2 6 <>
  6 4 0.714500 0.412500 0.000000 900 2 6 1
  7 6 1.429000 0.825100 0.000000 900 2 6 <>
  8 6 -1.429000 -0.825100 0.000000 900 2 6 <>
  :::
 } 
 m_bond[8] { 
  # First column is bond index #
  i_m_from
  i_m_to
  i_m_order
  i_sd_original_parity
  :::
  1 1 2 1 <>
  2 1 6 1 <>
  3 2 3 1 <>
  4 3 4 1 <>
  5 3 8 1 1
  6 4 5 1 <>
  7 5 6 1 <>
  8 6 7 1 3
  :::
 } 
} 

f_m_ct { 
 s_m_title
 b_sd_chiral_flag
 i_sd_version
 s_st_Chirality_1
 s_st_Chirality_2
 i_m_ct_enhanced_stereo_status
 i_m_ct_format
 :::
 "intentionally bad chirality props" 
  0
  0
  2_bad_chirality 
  5_?_6_2_7 
  0
  2
 m_depend[2] { 
  # First column is dependency index #
  i_m_depend_dependency
  s_m_depend_property
  :::
  1 10 s_st_Chirality_1 
  2 10 s_st_Chirality_2 
  :::
 } 
 m_atom[7] { 
  # First column is atom index #
  i_m_mmod_type
  r_m_x_coord
  r_m_y_coord
  r_m_z_coord
  i_m_residue_number
  i_m_color
  i_m_atomic_number
  i_sd_original_parity
  :::
  1 57 -1.182200 -0.023400 0.000000 900 9 17 <>
  2 3 -0.357200 -0.023400 0.000000 900 2 6 1
  3 56 0.055100 0.690900 0.000000 900 8 9 <>
  4 41 0.127600 -0.690900 0.000000 900 21 1 <>
  5 4 0.467700 -0.023400 0.000000 900 2 6 1
  6 56 1.182200 0.389000 0.000000 900 8 9 <>
  7 6 1.135200 -0.508400 0.000000 900 2 6 <>
  :::
 } 
 m_bond[6] { 
  # First column is bond index #
  i_m_from
  i_m_to
  i_m_order
  i_sd_original_parity
  :::
  1 1 2 1 <>
  2 2 5 1 <>
  3 2 3 1 3
  4 2 4 1 <>
  5 5 7 1 1
  6 5 6 1 <>
  :::
 } 
} 


f_m_ct { 
 s_m_title
 b_sd_chiral_flag
 i_sd_version
 s_st_Chirality_1
 s_st_Chirality_2
 i_m_ct_enhanced_stereo_status
 i_m_ct_format
 :::
 "" 
  0
  0
  2_?_1_3_5_4 
  5_?_6_2_7 
  0
  2
 m_depend[2] { 
  # First column is dependency index #
  i_m_depend_dependency
  s_m_depend_property
  :::
  1 10 s_st_Chirality_1 
  2 10 s_st_Chirality_2 
  :::
 } 
 m_atom[7] { 
  # First column is atom index #
  i_m_mmod_type
  r_m_x_coord
  r_m_y_coord
  r_m_z_coord
  i_m_residue_number
  i_m_color
  i_m_atomic_number
  i_sd_original_parity
  :::
  1 57 -1.182200 -0.023400 0.000000 900 9 17 <>
  2 3 -0.357200 -0.023400 0.000000 900 2 6 1
  3 56 0.055100 0.690900 0.000000 900 8 9 <>
  4 41 0.127600 -0.690900 0.000000 900 21 1 <>
  5 4 0.467700 -0.023400 0.000000 900 2 6 1
  6 56 1.182200 0.389000 0.000000 900 8 9 <>
  7 6 1.135200 -0.508400 0.000000 900 2 6 <>
  :::
 } 
 m_bond[6] { 
  # First column is bond index #
  i_m_from
  i_m_to
  i_m_order
  i_sd_original_parity
  :::
  1 1 2 1 <>
  2 2 5 1 <>
  3 2 3 1 3
  4 2 4 1 <>
  5 5 7 1 1
  6 5 6 1 <>
  :::
 } 
}