changed small thing in code snippet for reaction smile conversion

#5
Files changed (1) hide show
  1. README.md +6 -6
README.md CHANGED
@@ -44,9 +44,9 @@ e.g. for the carbonic anhydrase reaction: ```r2sO.COO>>HCOOO.[H+]</s>```
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  or via this simple python script:
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  ```python
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- # left reactants (seperated by +) seperated by a equal sign from the products (seperated by +)
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- reactions = "CO2 + H2O = carbonic acid + H+"
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- # agents (seperated by +)
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  agent = ""
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  # https://stackoverflow.com/questions/54930121/converting-molecule-name-to-smiles
@@ -61,9 +61,9 @@ def CIRconvert(ids):
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  except:
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  return 'Did not work'
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- reagent = [CIRconvert(i) for i in reactions.replace(' ','').split('=')[0].split('+') if i != ""]
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- agent = [CIRconvert(i) for i in agent.replace(' ','').split('+') if i != ""]
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- product = [CIRconvert(i) for i in reactions.replace(' ','').split('=')[1].split('+') if i != ""]
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  f"r2s{'.'.join(reagent)}>{'.'.join(agent)}>{'.'.join(product)}</s>"
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  ```
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  or via this simple python script:
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  ```python
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+ # left reactants (seperated by .) seperated by a equal sign from the products (seperated by .)
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+ reactions = "CO2 . H2O = carbonic acid . H+"
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+ # agents (seperated by .)
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  agent = ""
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  # https://stackoverflow.com/questions/54930121/converting-molecule-name-to-smiles
 
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  except:
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  return 'Did not work'
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+ reagent = [CIRconvert(i) for i in reactions.replace(' ','').split('=')[0].split('.') if i != ""]
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+ agent = [CIRconvert(i) for i in agent.replace(' ','').split('.') if i != ""]
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+ product = [CIRconvert(i) for i in reactions.replace(' ','').split('=')[1].split('.') if i != ""]
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  f"r2s{'.'.join(reagent)}>{'.'.join(agent)}>{'.'.join(product)}</s>"
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  ```
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