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How to use this code for generate input file form pubchem #50

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debanjansen48 opened this issue Dec 1, 2020 · 0 comments

debanjansen48 commented Dec 1, 2020 •

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for a Ml model i need to import pubchem data in order to make a data frame. The format id given bellow

Structure Smiles LogP MolWt IC50 value
CCCHOCC xxx xxxx xxxx
xxxxxx xxx xxxx xxxx

how to do that. I found following codes in your tutorial

from pubchempy import get_compounds, Compound
comp = Compound.from_cid(1423)
print(comp.isomeric_smiles)
CCCCCCCNC1CCCC1CCCCCCC(=O)O
comps = get_compounds('Aspirin', 'name')
print(comps[0].xlogp)

where i need to provide the structure identifier manually or i need to make a list.

any advice from your end.

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