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1 from enum import Enum
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2 import utils.general_utils as utils
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3 from typing import Dict
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4 import csv
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5 import re
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6
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7 # Reaction direction encoding:
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8 class ReactionDir(Enum):
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9 """
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10 A reaction can go forwards, backwards or be reversible (able to proceed in both directions).
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11 Models created / managed with cobrapy encode this information within the reaction's
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12 formula using the arrows this enum keeps as values.
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13 """
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14 FORWARD = "-->"
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15 BACKWARD = "<--"
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16 REVERSIBLE = "<=>"
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17
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18 @classmethod
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19 def fromReaction(cls, reaction :str) -> 'ReactionDir':
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20 """
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21 Takes a whole reaction formula string and looks for one of the arrows, returning the
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22 corresponding reaction direction.
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23
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24 Args:
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25 reaction : the reaction's formula.
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26
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27 Raises:
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28 ValueError : if no valid arrow is found.
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29
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30 Returns:
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31 ReactionDir : the corresponding reaction direction.
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32 """
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33 for member in cls:
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34 if member.value in reaction: return member
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35
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36 raise ValueError("No valid arrow found within reaction string.")
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37
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38 ReactionsDict = Dict[str, Dict[str, float]]
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39
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40
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41 def add_custom_reaction(reactionsDict :ReactionsDict, rId :str, reaction :str) -> None:
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42 """
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43 Adds an entry to the given reactionsDict. Each entry consists of a given unique reaction id
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44 (key) and a :dict (value) matching each substrate in the reaction to its stoichiometric coefficient.
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45 Keys and values are both obtained from the reaction's formula: if a substrate (custom metabolite id)
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46 appears without an explicit coeff, the value 1.0 will be used instead.
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47
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48 Args:
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49 reactionsDict : dictionary encoding custom reactions information.
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50 rId : unique reaction id.
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51 reaction : the reaction's formula.
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52
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53 Returns:
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54 None
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55
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56 Side effects:
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57 reactionsDict : mut
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58 """
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59 reaction = reaction.strip()
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60 if not reaction: return
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61
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62 reactionsDict[rId] = {}
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63 # We assume the '+' separating consecutive metabs in a reaction is spaced from them,
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64 # to avoid confusing it for electrical charge:
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65 for word in reaction.split(" + "):
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66 metabId, stoichCoeff = word, 1.0
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67 # Implicit stoichiometric coeff is equal to 1, some coeffs are floats.
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68
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69 # Accepted coeffs can be integer or floats with a dot (.) decimal separator
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70 # and must be separated from the metab with a space:
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71 foundCoeff = re.search(r"\d+(\.\d+)? ", word)
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72 if foundCoeff:
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73 wholeMatch = foundCoeff.group(0)
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74 metabId = word[len(wholeMatch):].strip()
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75 stoichCoeff = float(wholeMatch.strip())
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76
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77 reactionsDict[rId][metabId] = stoichCoeff
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78
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79 if not reactionsDict[rId]: del reactionsDict[rId] # Empty reactions are removed.
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80
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81
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82 def create_reaction_dict(unparsed_reactions: Dict[str, str]) -> ReactionsDict:
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83 """
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84 Parses the given dictionary into the correct format.
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85
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86 Args:
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87 unparsed_reactions (Dict[str, str]): A dictionary where keys are reaction IDs and values are unparsed reaction strings.
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88
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89 Returns:
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90 ReactionsDict: The correctly parsed dict.
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91 """
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92 reactionsDict :ReactionsDict = {}
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93 for rId, reaction in unparsed_reactions.items():
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94 reactionDir = ReactionDir.fromReaction(reaction)
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95 left, right = reaction.split(f" {reactionDir.value} ")
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96
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97 # Reversible reactions are split into distinct reactions, one for each direction.
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98 # In general we only care about substrates, the product information is lost.
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99 reactionIsReversible = reactionDir is ReactionDir.REVERSIBLE
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100 if reactionDir is not ReactionDir.BACKWARD:
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101 add_custom_reaction(reactionsDict, rId + "_F" * reactionIsReversible, left)
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102
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103 if reactionDir is not ReactionDir.FORWARD:
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104 add_custom_reaction(reactionsDict, rId + "_B" * reactionIsReversible, right)
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105
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106 # ^^^ to further clarify: if a reaction is NOT reversible it will not be marked as _F or _B
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107 # and whichever direction we DO keep (forward if --> and backward if <--) loses this information.
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108 # This IS a small problem when coloring the map in marea.py because the arrow IDs in the map follow
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109 # through with a similar convention on ALL reactions and correctly encode direction based on their
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110 # model of origin. TODO: a proposed solution is to unify the standard in RPS to fully mimic the maps,
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111 # which involves re-writing the "reactions" dictionary.
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112
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113 return reactionsDict
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114
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115
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116 def parse_custom_reactions(customReactionsPath :str) -> ReactionsDict:
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117 """
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118 Creates a custom dictionary encoding reactions information from a csv file containing
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119 data about these reactions, the path of which is given as input.
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120
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121 Args:
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122 customReactionsPath : path to the reactions information file.
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123
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124 Returns:
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125 ReactionsDict : dictionary encoding custom reactions information.
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126 """
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127 reactionsData :Dict[str, str] = {row[0]: row[1] for row in utils.readCsv(utils.FilePath.fromStrPath(customReactionsPath))}
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128
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129 return create_reaction_dict(reactionsData)
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130
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