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Cleaned up some spelling
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README.md

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Original file line numberDiff line numberDiff line change
@@ -33,7 +33,7 @@ This folder contains a script to run the similarity ensemble approach on its own
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## Toxidrome Command Line Tool
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### Setting up the anaconda enviroment
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### Setting up the anaconda environment
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To run the python script, you will first need Anaconda installed. From an Anaconda prompt, set up a new environment using the following commands:
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`conda create -n toxidrome python=3.7`

command_line_tool/toxidrome_clt.py

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Original file line numberDiff line numberDiff line change
@@ -217,13 +217,13 @@ def multiStages(inputs, channels):
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smilesList_filtered = []
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for datapass in datapassList:
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try:
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isorganic = isOrganicAndHasWeight(datapass.smiles, ORGANIC_COMPOUND_MIN_WEIGHT)
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isOrganic = isOrganicAndHasWeight(datapass.smiles, ORGANIC_COMPOUND_MIN_WEIGHT)
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except Exception as e:
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print(e, file=sys.stderr)
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print(traceback.format_exc(), file=sys.stderr)
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isorganic = False
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isOrganic = False
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if isorganic :
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if isOrganic :
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smilesList_filtered.append(datapass)
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else:
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msg = "Filtered inorganic compound or weight less than "+str(ORGANIC_COMPOUND_MIN_WEIGHT)+": "+datapass.smiles
@@ -253,19 +253,19 @@ def multiStages(inputs, channels):
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smilesList_filtered = []
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for datapass in subDatapassList:
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try:
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isorganic = isOrganicAndHasWeight(datapass.smiles, ORGANIC_COMPOUND_MIN_WEIGHT)
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isOrganic = isOrganicAndHasWeight(datapass.smiles, ORGANIC_COMPOUND_MIN_WEIGHT)
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except Exception as e:
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print(e, file=sys.stderr)
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print(traceback.format_exc(), file=sys.stderr)
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isorganic = False
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isOrganic = False
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if isorganic :
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if isOrganic :
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smilesList_filtered.append(datapass)
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else:
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msg = "Filtered inorganic compound or weight less than "+str(ORGANIC_COMPOUND_MIN_WEIGHT)+": "+datapass.smiles
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print(msg, file=channels.errorChannel)
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channels.writeStateMsg("Running nerual nework predictions for compounds #" + str(startIndex)+" to #"+str(endIndex))
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channels.writeStateMsg("Running neural network predictions for compounds #" + str(startIndex)+" to #"+str(endIndex))
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try:
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run_main_models_multiple_compounds(smilesList_filtered, inputs.nnType)

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