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AutoEncoder.ipynb
AutoEncoder.ipynb
 
 
FeatureScreening Linear_Regression.ipynb
FeatureScreening Linear_Regression.ipynb
 
 
GridSearchCV.ipynb
GridSearchCV.ipynb
 
 
HeteroAtomFingerprint.ipynb
HeteroAtomFingerprint.ipynb
 
 
InteractiveChemSpaceVisualization.ipynb
InteractiveChemSpaceVisualization.ipynb
 
 
LICENSE
LICENSE
 
 
MAP_paths.py
MAP_paths.py
 
 
MultipleFeatureMapping.ipynb
MultipleFeatureMapping.ipynb
 
 
Pubchem searching and filters_1909.ipynb
Pubchem searching and filters_1909.ipynb
 
 
README.md
README.md
 
 
SMILES_filter_1802.ipynb
SMILES_filter_1802.ipynb
 
 
SmileToXYZ.ipynb
SmileToXYZ.ipynb
 
 
Sterimol.ipynb
Sterimol.ipynb
 
 
SumOverCharge.ipynb
SumOverCharge.ipynb
 
 
TanimotoSimilarityComparison.ipynb
TanimotoSimilarityComparison.ipynb
 
 
butinaClusteringFingerprint.ipynb
butinaClusteringFingerprint.ipynb
 
 
com_file_generation_script.ipynb
com_file_generation_script.ipynb
 
 
dataPreprocessingHelp.ipynb
dataPreprocessingHelp.ipynb
 
 
fingerprint.ipynb
fingerprint.ipynb
 
 
for mapping.ipynb
for mapping.ipynb
 
 
heteroAtomMolFrag.ipynb
heteroAtomMolFrag.ipynb
 
 
nConf20.ipynb
nConf20.ipynb
 
 
randomForest.py
randomForest.py
 
 
randomForestArgparse.py
randomForestArgparse.py
 
 
randomForestBaseline.py
randomForestBaseline.py
 
 
smilesEmbedding.ipynb
smilesEmbedding.ipynb
 
 
smiles_filter.py
smiles_filter.py
 
 
ttest_calculation.py
ttest_calculation.py
 
 
useful-code
useful-code
 
 
valid_mol.py
valid_mol.py
 
 
volume_angle_calculator.ipynb
volume_angle_calculator.ipynb
 
 
word_replacer.py
word_replacer.py
 
 

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hello-world

This code repository contains codes which I have been learning over the past few years. Please note that the codes are not polished may not be optimized. It contains very basic python codes and utilities.

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