From 2df1058699e0d4ccdf9b813e6243a70206474f33 Mon Sep 17 00:00:00 2001 From: John Chodera Date: Tue, 28 Dec 2021 01:41:03 -0500 Subject: [PATCH] Trim script --- .../sprint-11/02-collect-experimental-data.py | 16 ---------------- 1 file changed, 16 deletions(-) diff --git a/synthetic-enumeration/sprint-11/02-collect-experimental-data.py b/synthetic-enumeration/sprint-11/02-collect-experimental-data.py index fcbfaab..4e22355 100644 --- a/synthetic-enumeration/sprint-11/02-collect-experimental-data.py +++ b/synthetic-enumeration/sprint-11/02-collect-experimental-data.py @@ -26,22 +26,6 @@ # TODO: Auto-download and timestamp submissions_csv_filename = 'submissions/submissions-2021-12-26.csv.gz' -def has_ic50(mol): - """Return True if this molecule has fluorescence IC50 data""" - from openeye import oechem - if not oechem.OEHasSDData(mol, 'f_avg_pIC50'): - return False - - try: - if oechem.OEHasSDData(mol, 'f_avg_pIC50'): - pIC50 = oechem.OEGetSDData(mol, 'f_avg_pIC50') - pIC50 = float(pIC50) - return True - else: - return False - except Exception as e: - return False - # Read all submitted designs: Compounds with the key substructure will be retained print('Reading submitted designs...') compounds = dict()