AmorProt

AmorProt: Amino Acid Molecular Fingerprints Repurposing-based Protein Fingerprint

https://doi.org/10.1021/acs.biochem.3c00253

Myeonghun Lee^+,*, Kyoungmin Min*

Biochemistry

• PyPI:

$ pip install amorprot

• Example:

from amorprot import AmorProt

ap = AmorProt(maccs=True, ecfp4=True, ecfp6=True, rdkit=False)
fp = ap.fingerprint('MATGGRRGAAAAPLLVAVAALLLGAAGHLYPGEVCPGMDIRNNLTRLHELENCSVIEGHL')

from amorprot import AmorProt
import pandas as pd
import numpy as np
import parmap

def make_fp(inputs):
    ap, sq = inputs
    return ap.fingerprint(sq).tolist()

df = pd.read_csv('./data/example.csv')
ap = AmorProt(maccs=True, ecfp4=True, ecfp6=True, rdkit=True)
fps_list = parmap.map(make_fp, [[ap, sq] for sq in df['sequence'].tolist()], 
                      pm_pbar=True, pm_processes=20)
fps = np.array(fps_list)