Principal Component Analysis on the list of SMILES from Pihkal using GlobalChem and IUPAC

!pip install -q global-chem[cheminformatics] --upgrade
from global_chem import GlobalChem
from global_chem_extensions import GlobalChemExtensions
gc = GlobalChem()
cheminformatics = GlobalChemExtensions().cheminformatics()
gc.build_global_chem_network()
smiles_list = list(gc.get_node_smiles('pihkal').values())
mol_ids = cheminformatics.node_pca_analysis(
smiles_list,
morgan_radius = 1,
bit_representation = 512,
number_of_clusters = 5,
number_of_components = 0.95,
random_state = 0,
return_mol_ids=True,
)
gc = GlobalChem()gc.build_global_chem_network(print_output=False, debugger=False)smiles_list = list(gc.get_node_smiles('pihkal').values())mol_ids = cheminformatics.node_pca_analysis(
smiles_list,
morgan_radius = 1,
bit_representation = 512,
number_of_clusters = 3,
number_of_components = 0.95,
random_state = 0,
return_mol_ids=True,
)

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I’m a cheminformatician exploring chemical infinity,

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Suliman Sharif

Suliman Sharif

I’m a cheminformatician exploring chemical infinity,

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