周报_2022_1.17-2022_1.22_杨延青

import sys
from collections import defaultdict
 
def process(file):
    with open(file) as f:
        f1 = f.readlines()
    d = defaultdict(list)
    for i in f1:
        i = i.strip().split(",")
        d[(i[0],i[1])].append((i[2],i[3],i[4],i[5]))
 
    rt = open("result", "w")
    for key in d:
        act = 0
        for a in d[key]:
            if a[2] == "nM": 
                act += float(a[1])/1000
            elif a[2] == "uM":
                act += float(a[1])
        act = str(round(act/len(d[key]),3))
        rt.write(",".join([key[0],key[1],d[key][0][0],act,"uM",d[key][0][3]]) + "\n")
        rt.flush()
 
def main():
    file = sys.argv[1]
    process(file)
 
if __name__ == '__main__':
    main()

grep Ki covalent_id_activity|wc -l
grep Kd covalent_id_activity|wc -l
grep IC50 covalent_id_activity|wc -l

for i in `cat Ki_lst`;do wget -q -N -O ./covalent_ki/${i}.pdb http://www.rcsb.org/pdb/files/${i}.pdb;done