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CSP_Rank/get_ensemble_medoid_stats.py
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# UMAP_TSNE_STATS.py | |
from util import * | |
import sys | |
import pymol | |
from pymol import cmd | |
from paths import * | |
from paths import * | |
if __name__ == "__main__": | |
def get_data(bound): | |
data_source_file = CSP_Rank_Scores + './CSP_'+bound+'_CSpred.csv' | |
parsed_data = parse_csv(data_source_file) | |
holo_model_files = [data['holo_model_path'][data['holo_model_path'].rfind('/')+1:] for data in parsed_data] | |
holo_model_files_raw = [data['holo_model_path'] for data in parsed_data] | |
consensus_scores = []#[float(data['consensus']) for data in parsed_data] | |
Confidence_scores = [] | |
dp_scores = [] | |
recall_scores = [] | |
precision_scores = [] | |
plddt_scores = [] | |
for data in parsed_data: | |
try: | |
conf = float(data['Confidence']) | |
cons = float(data['consensus']) | |
plddt = float(data['plddt']) | |
consensus_scores.append(cons) | |
#consensus_scores.append(cons)# * df / (cons + df)) | |
Confidence_scores.append(conf) | |
plddt_scores.append(plddt) | |
except: | |
consensus_scores.append(0) | |
Confidence_scores.append(0) | |
plddt_scores.append(0) | |
try: | |
dp = float(data['DP']) | |
precision = float(data['RPF_PRECISION']) | |
recall = float(data['RPF_RECALL']) | |
recall_scores.append(recall) | |
precision_scores.append(precision) | |
dp_scores.append(dp) | |
except Exception as e: | |
recall_scores.append(0) | |
precision_scores.append(0) | |
dp_scores.append(0) | |
return holo_model_files, consensus_scores | |
output_dirs = ['./PDB_FILES/' + f for f in listdir('./PDB_FILES/') if isdir('./PDB_FILES/' + f) and f.find('NLDR') != -1] | |
print(output_dirs) | |
for outdir in output_dirs: | |
pdb = outdir[outdir.rfind('/')+1:outdir.rfind('/')+5] | |
holo_model_files, consensus_scores = get_data(pdb) | |
medoid_file = "" | |
try: | |
medoid_file = find_medoid_structure([outdir + '/'+ f for f in listdir(outdir)]) | |
except: | |
continue | |
medoid_file_basename = medoid_file[medoid_file.rfind('/')+1:] | |
index = 0 | |
try: | |
index = holo_model_files.index(medoid_file_basename) | |
except: | |
print("Could not find medoid file in data_source_file for " + medoid_file_basename) | |
continue | |
print(outdir) | |
#print(holo_model_files[index]) | |
print(consensus_scores[index]) |