Class to store intermediary and finals data structures for R-group
analysis. Methods starting with add append information on a CT by CT
basis to data structures.
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set_prop_list(self,
proplist)
Create list (self.property_list) of every non string property in a ct
Checks for existing properties and prevents duplicates |
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add_property_value(self,
prop,
value)
Add property value to self.property_values dict Done in order of cts |
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| add_bonds_in_rings(self,
lol,
index) |
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| add_rg_ct(self,
position,
ct) |
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| get_attachment_points(self) |
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| add_attachment_points(self,
ct_data,
index) |
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| print_attachment_points(self) |
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| print_attachment_points_ct(self,
ct_index) |
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| add_rings(self,
rings,
i) |
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| add_functional_rings(self,
rings,
ct_index) |
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| get_functional_rings(self) |
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| add_core_bonds(self,
bonds,
i) |
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| get_core_bonds(self,
index) |
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| add_ct_offset(self,
file_offset) |
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| add_r_group(self,
position_number,
smiles,
ct_index) |
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| add_r_groups_to_atom(self,
atom_index,
value) |
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| get_r_group_for_atom(self,
atom) |
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| get_r_groups_per_atom(self) |
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