New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

#

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Jump to bottom

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

Open

debanjansen48 opened this issue Dec 1, 2020 · 0 comments

debanjansen48 commented Dec 1, 2020 •

edited

Loading

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 free to join this conversation on GitHub. Already have an account? # to comment