Open debanjansen48 opened 3 years ago
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.
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
where i need to provide the structure identifier manually or i need to make a list.
any advice from your end.