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import numpy as np |
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from queue import Queue |
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class SynRoute: |
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def __init__(self, target_mol, succ_value, search_status): |
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self.target_mol = target_mol |
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self.mols = [target_mol] |
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self.values = [None] |
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self.templates = [None] |
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self.parents = [-1] |
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self.children = [None] |
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self.optimal = False |
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self.costs = {} |
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self.analysis_dict = {} |
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self.succ_value = succ_value |
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self.total_cost = 0 |
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self.length = 0 |
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self.search_status = search_status |
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if self.succ_value <= self.search_status: |
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self.optimal = True |
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def _add_mol(self, mol, parent_id): |
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self.mols.append(mol) |
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self.values.append(None) |
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self.templates.append(None) |
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self.parents.append(parent_id) |
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self.children.append(None) |
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self.children[parent_id].append(len(self.mols) - 1) |
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def set_value(self, mol, value): |
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assert mol in self.mols |
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mol_id = self.mols.index(mol) |
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self.values[mol_id] = value |
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def add_reaction(self, mol, value, template, analysis_tokens, reactants, cost): |
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assert mol in self.mols |
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self.total_cost += cost |
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self.length += 1 |
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parent_id = self.mols.index(mol) |
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self.values[parent_id] = value |
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self.templates[parent_id] = template |
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self.children[parent_id] = [] |
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self.costs[parent_id] = cost |
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self.analysis_dict[parent_id] = analysis_tokens |
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for reactant in reactants: |
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self._add_mol(reactant, parent_id) |
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def serialize_reaction(self, idx): |
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s = self.mols[idx] |
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if self.children[idx] is None: |
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return s, 0.0 |
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s += ">>" |
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cost = np.exp(-self.costs[idx]) |
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analysis = self.analysis_dict[idx] |
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template = self.templates[idx] |
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s += self.mols[self.children[idx][0]] |
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for i in range(1, len(self.children[idx])): |
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s += "." |
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s += self.mols[self.children[idx][i]] |
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return s, cost, analysis, template |
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def get_reaction_list(self): |
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total_reactions, total_cost = [], [] |
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total_analysis = [] |
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total_templates = [] |
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reaction, cost, analysis, template = self.serialize_reaction(0) |
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total_reactions.append(reaction) |
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total_cost.append(cost) |
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total_analysis.append(analysis) |
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total_templates.append(template) |
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for i in range(1, len(self.mols)): |
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if self.children[i] is not None: |
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reaction, cost, analysis, template = self.serialize_reaction(i) |
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total_cost.append(cost) |
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total_reactions.append(reaction) |
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total_analysis.append(analysis) |
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total_templates.append(template) |
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return total_reactions, total_templates, total_cost, total_analysis |
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def get_template_list(self): |
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return self.templates |
