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This MAE block (taken from $RDBASE/Data/templates.mae) generates a seg fault when it's being parsed:
$RDBASE/Data/templates.mae
f_m_ct { s_m_title s_m_entry_id s_m_entry_name s_m_Source_Path s_m_Source_File i_m_Source_File_Index s_st_Chirality_1 s_st_Chirality_2 s_m_subgroup_title s_m_subgroupid b_m_subgroup_collapsed i_m_ct_format ::: "Untitled Document-4" 17 newTemplates2.1 /Users/nicola/schrodinger/coordgen_standalone templates.mae 17 3_S_4_6_2 7_S_8_9_6_10 templates->templates->templates templates->templates1->templates11 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[15] { # 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 s_m_color_rgb s_m_atom_name ::: 1 5 1.186400 1.035900 0.000000 900 2 6 A0A0A0 C1 2 5 0.370300 1.157000 0.000000 900 2 6 A0A0A0 C2 3 4 -0.326500 0.715300 0.000000 900 2 6 A0A0A0 C3 4 5 0.085100 0.000400 0.000000 900 2 6 A0A0A0 C4 5 26 -0.328300 -0.713600 0.000000 900 43 7 5757FF N5 6 5 -1.151500 0.716400 0.000000 900 2 6 A0A0A0 C6 7 5 -1.564900 0.002400 0.000000 900 2 6 A0A0A0 C7 8 5 -1.153300 -0.712600 0.000000 900 2 6 A0A0A0 C9 9 2 1.724800 0.410800 0.000000 900 2 6 A0A0A0 C12 10 2 1.723800 -0.414200 0.000000 900 2 6 A0A0A0 C13 11 5 1.183800 -1.037900 0.000000 900 2 6 A0A0A0 C14 12 5 0.367400 -1.157000 0.000000 900 2 6 A0A0A0 C15 13 7 2.508100 -0.670100 0.000000 900 2 6 A0A0A0 C16 14 7 2.993800 -0.003300 0.000000 900 2 6 A0A0A0 C17 15 29 2.509700 0.664800 0.000000 900 43 7 5757FF N18 ::: } m_bond[17] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 5 8 1 8 5 12 1 9 6 7 1 10 7 8 1 11 9 10 2 12 9 15 1 13 10 11 1 14 10 13 1 15 11 12 1 16 13 14 2 17 14 15 1 ::: } }
The problem is the chiral spec for atom 7, which specifies bonds that don't exist.
Aside from fixing the seg fault, the templates.mae file should be changed too.
templates.mae
The text was updated successfully, but these errors were encountered:
Fixes rdkit#2881
86d4950
9bc0f02
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This MAE block (taken from
$RDBASE/Data/templates.mae
) generates a seg fault when it's being parsed:The problem is the chiral spec for atom 7, which specifies bonds that don't exist.
Aside from fixing the seg fault, the
templates.mae
file should be changed too.The text was updated successfully, but these errors were encountered: