classify SMILES entries into functional group and generate structure images. Download CID-SMILES.gz from ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/. get_functional_groups.py - This file will take CID-SMILES as input and generate fg_smiles.csv as output. draw_mol_struct.py - This file will take fg_smiles.csv as input and generate molecular images classified into fuctional groups.
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classify SMILES entries into functional group and generate structure images
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neeraj-j/molecules
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