cobot-io-0.1.4.3: test/MAE/schrod_test.mae
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
s_m_entry_name
r_mmod_Potential_Energy-OPLS-2005
b_mmod_Minimization_Converged-OPLS-2005
r_mmod_RMS_Derivative-OPLS-2005
i_mmod_Times_Found-OPLS-2005
r_mmod_Relative_Potential_Energy-OPLS-2005
b_mmod_Chiralities_Consistent-OPLS-2005
i_mmod_Conformation-OPLS-2005
i_mmod_Serial_Number-OPLS-2005
i_sd_Mol\_ID
s_sd_Formula
r_sd_MolWeight
i_sd_SchIID
s_sd_Source
i_sd_Source\_ID
s_sd_Chemical_Name
r_sd_pKa\_1
i_sd_Temp\_1
s_sd_Assessment\_1
s_sd_Identifier\_1
s_user_Data_Set
r_sd_pKa\_1a
r_sd_pKa\_1b
r_sd_pKa\_1c
s_m_entry_id
:::
"Title with \p \\ \" space"
ligprep-out.1
11.5775423049927
1
0.000241500383708626
1
0
1
1
1
1
CH2O2
46.02538
1
SB79
2002
"Methanoic Acid"
3.749
25
Rel.
carboxylicAcid_aliphatic
Acids
3.737
3.739
3.772
1
m_depend[8] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 20 r_mmod_Potential_Energy-OPLS-2005
2 20 b_mmod_Minimization_Converged-OPLS-2005
3 20 r_mmod_RMS_Derivative-OPLS-2005
4 20 i_mmod_Times_Found-OPLS-2005
5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
6 20 b_mmod_Chiralities_Consistent-OPLS-2005
7 20 i_mmod_Conformation-OPLS-2005
8 10 i_mmod_Serial_Number-OPLS-2005
:::
}
m_atom[5] {
# 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
s_m_insertion_code
s_m_mmod_res
s_m_chain_name
i_m_color
r_m_charge1
r_m_charge2
s_m_pdb_residue_name
s_m_pdb_atom_name
s_m_grow_name
i_m_atomic_number
i_m_formal_charge
i_m_representation
i_m_visibility
s_m_atom_name
i_m_template_index
:::
1 2 1.322943 0.665651 0.033620 900 " " X " " 2 0.52000 0.52000 "UNK " " " " " 6 0 0 1 "Does \p \" \\this work" 0
2 15 2.383264 0.045183 0.036722 900 " " X " " 70 -0.44000 -0.44000 "UNK " " " " " 8 0 0 1 "" 0
3 16 0.088569 0.086898 0.011423 900 " " X " " 70 -0.53000 -0.53000 "UNK " " " " " 8 0 0 1 "" 0
4 41 1.200391 1.759715 0.047865 900 " " X " " 21 0.00000 0.00000 "UNK " " " " " 1 0 0 1 "" 0
5 42 -0.612341 0.720066 0.012557 900 " " X " " 21 0.45000 0.45000 "UNK " " " " " 1 0 0 1 "" <>
:::
}
m_bond[8] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_m_from_rep
i_m_to_rep
:::
1 1 2 2 1 1
2 1 3 1 1 1
3 1 4 1 1 1
4 2 1 2 1 1
5 3 1 1 1 1
6 3 5 1 1 1
7 4 1 1 1 1
8 5 3 1 1 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_name
r_mmod_Potential_Energy-OPLS-2005
b_mmod_Minimization_Converged-OPLS-2005
r_mmod_RMS_Derivative-OPLS-2005
i_mmod_Times_Found-OPLS-2005
r_mmod_Relative_Potential_Energy-OPLS-2005
b_mmod_Chiralities_Consistent-OPLS-2005
i_mmod_Conformation-OPLS-2005
i_mmod_Serial_Number-OPLS-2005
i_sd_Mol\_ID
s_sd_Formula
r_sd_MolWeight
i_sd_SchIID
s_sd_Source
i_sd_Source\_ID
s_sd_Chemical_Name
r_sd_pKa\_1
i_sd_Temp\_1
s_sd_Assessment\_1
s_sd_Identifier\_1
s_user_Data_Set
s_m_entry_id
:::
2:Acids
ligprep-out.2
1.90448498725891
0
10.1268978118896
1
0
1
1
2
2
CH2N2O4
106.03758
2
SB79
2008
"Methane, dinitro-"
3.57
25
Approx.
methane_nitro_nitro
Acids
2
m_depend[8] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 20 r_mmod_Potential_Energy-OPLS-2005
2 20 b_mmod_Minimization_Converged-OPLS-2005
3 20 r_mmod_RMS_Derivative-OPLS-2005
4 20 i_mmod_Times_Found-OPLS-2005
5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
6 20 b_mmod_Chiralities_Consistent-OPLS-2005
7 20 i_mmod_Conformation-OPLS-2005
8 10 i_mmod_Serial_Number-OPLS-2005
:::
}
m_atom[9] {
# 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
s_m_insertion_code
s_m_mmod_res
s_m_chain_name
i_m_color
r_m_charge1
r_m_charge2
s_m_pdb_residue_name
s_m_pdb_atom_name
s_m_grow_name
i_m_atomic_number
i_m_formal_charge
i_m_representation
i_m_visibility
s_m_atom_name
i_m_template_index
:::
1 3 2.454867 -0.068087 0.028385 900 " " X " " 2 0.28000 0.28000 "UNK " " " " " 6 0 0 1 "" 0
2 31 3.682039 0.774771 -0.121640 900 " " X " " 43 0.54000 0.54000 "UNK " " " " " 7 1 0 1 "" 0
3 15 3.664435 1.669564 -0.966160 900 " " X " " 70 -0.37000 -0.37000 "UNK " " " " " 8 0 0 1 "" 0
4 18 4.640647 0.508696 0.600789 900 " " X " " 70 -0.37000 -0.37000 "UNK " " " " " 8 -1 0 1 "" 0
5 31 1.220234 0.767491 0.155745 900 " " X " " 43 0.54000 0.54000 "UNK " " " " " 7 1 0 1 "" 0
6 15 1.203396 1.634407 1.028171 900 " " X " " 70 -0.37000 -0.37000 "UNK " " " " " 8 0 0 1 "" 0
7 18 0.292550 0.524092 -0.612877 900 " " X " " 70 -0.37000 -0.37000 "UNK " " " " " 8 -1 0 1 "" 0
8 41 2.368701 -0.700720 -0.855635 900 " " X " " 21 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0
9 41 2.546380 -0.674243 0.930770 900 " " X " " 21 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0
:::
}
m_bond[16] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_m_from_rep
i_m_to_rep
:::
1 1 2 1 1 1
2 1 5 1 1 1
3 1 8 1 1 1
4 1 9 1 1 1
5 2 1 1 1 1
6 2 3 2 1 1
7 2 4 1 1 1
8 3 2 2 1 1
9 4 2 1 1 1
10 5 1 1 1 1
11 5 6 2 1 1
12 5 7 1 1 1
13 6 5 2 1 1
14 7 5 1 1 1
15 8 1 1 1 1
16 9 1 1 1 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_name
r_mmod_Potential_Energy-OPLS-2005
b_mmod_Minimization_Converged-OPLS-2005
r_mmod_RMS_Derivative-OPLS-2005
i_mmod_Times_Found-OPLS-2005
r_mmod_Relative_Potential_Energy-OPLS-2005
b_mmod_Chiralities_Consistent-OPLS-2005
i_mmod_Conformation-OPLS-2005
i_mmod_Serial_Number-OPLS-2005
i_sd_Mol\_ID
s_sd_Formula
r_sd_MolWeight
i_sd_SchIID
s_sd_Source
i_sd_Source\_ID
s_sd_Chemical_Name
r_sd_pKa\_1
i_sd_Temp\_1
s_sd_Assessment\_1
s_sd_Identifier\_1
s_user_Data_Set
s_m_entry_id
:::
3:Acids
ligprep-out.3
0.36353063583374
0
0.394437789916992
1
0
1
1
3
3
CH3NO2
61.04002
3
SB79
2009
"Methane, nitro-"
10.24
25
Approx.
methane_nitro
Acids
3
m_depend[8] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 20 r_mmod_Potential_Energy-OPLS-2005
2 20 b_mmod_Minimization_Converged-OPLS-2005
3 20 r_mmod_RMS_Derivative-OPLS-2005
4 20 i_mmod_Times_Found-OPLS-2005
5 20 r_mmod_Relative_Potential_Energy-OPLS-2005
6 20 b_mmod_Chiralities_Consistent-OPLS-2005
7 20 i_mmod_Conformation-OPLS-2005
8 10 i_mmod_Serial_Number-OPLS-2005
:::
}
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
s_m_insertion_code
s_m_mmod_res
s_m_chain_name
i_m_color
r_m_charge1
r_m_charge2
s_m_pdb_residue_name
s_m_pdb_atom_name
s_m_grow_name
i_m_atomic_number
i_m_formal_charge
i_m_representation
i_m_visibility
s_m_atom_name
i_m_template_index
:::
1 3 2.130632 2.462572 0.019139 900 " " X " " 2 0.02000 0.02000 "UNK " " " " " 6 0 0 1 "" 0
2 31 1.375937 1.174885 0.028298 900 " " X " " 43 0.54000 0.54000 "UNK " " " " " 7 1 0 1 "" 0
3 15 2.019597 0.136895 -0.075313 900 " " X " " 70 -0.37000 -0.37000 "UNK " " " " " 8 0 0 1 "" 0
4 18 0.156828 1.237457 0.136330 900 " " X " " 70 -0.37000 -0.37000 "UNK " " " " " 8 -1 0 1 "" 0
5 41 3.196829 2.244744 0.089627 900 " " X " " 21 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0
6 41 1.902515 2.975416 -0.915329 900 " " X " " 21 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0
7 41 1.801453 3.051384 0.875647 900 " " X " " 21 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0
:::
}
m_bond[12] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_m_from_rep
i_m_to_rep
:::
1 1 2 1 1 1
2 1 5 1 1 1
3 1 6 1 1 1
4 1 7 1 1 1
5 2 1 1 1 1
6 2 3 2 1 1
7 2 4 1 1 1
8 3 2 2 1 1
9 4 2 1 1 1
10 5 1 1 1 1
11 6 1 1 1 1
12 7 1 1 1 1
:::
}
}