Open hyojin0912 opened 3 years ago
Hello, thank you for your nice package.
I want to generate PubChem fingerprint which is 881 length binary bit vector (PubChem fingerprint description: https://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.pdf)
Looking at the folder below in git, I found a suitable example. "PubChemPy/examples/Chemical fingerprints and similarity.ipynb."
import pubchempy as pcp coumarin = pcp.Compound.from_cid(323) bin(int(coumarin.fingerprint, 16))
But output of bin function is length 900 and it contains "b".
I want to get exact length of PubChem Fingerprint from CID.
Please describe me how to do this.
Thanks in advance,
Hyojin
Hello, thank you for your nice package.
I want to generate PubChem fingerprint which is 881 length binary bit vector (PubChem fingerprint description: https://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.pdf)
Looking at the folder below in git, I found a suitable example. "PubChemPy/examples/Chemical fingerprints and similarity.ipynb."
But output of bin function is length 900 and it contains "b".
I want to get exact length of PubChem Fingerprint from CID.
Please describe me how to do this.
Thanks in advance,
Hyojin