Spaces:
Sleeping
Sleeping
saicharan2804
commited on
Commit
·
7a3cd73
1
Parent(s):
3c59b49
Adding synthetic_complexity_score
Browse files- molgenevalmetric.py +1 -3
- requirements.txt +2 -1
molgenevalmetric.py
CHANGED
|
@@ -21,8 +21,6 @@ from rdkit.Chem.AllChem import GetMorganFingerprintAsBitVect as Morgan
|
|
| 21 |
from rdkit.Chem.QED import qed
|
| 22 |
from rdkit.Chem.Scaffolds import MurckoScaffold
|
| 23 |
from rdkit.Chem import Descriptors
|
| 24 |
-
|
| 25 |
-
import random
|
| 26 |
from multiprocessing import Pool
|
| 27 |
from collections import UserList, defaultdict
|
| 28 |
import numpy as np
|
|
@@ -40,7 +38,7 @@ from fcd_torch import FCD
|
|
| 40 |
|
| 41 |
# from SCScore import SCScorer
|
| 42 |
|
| 43 |
-
import math
|
| 44 |
import numpy as np
|
| 45 |
import time
|
| 46 |
import rdkit.Chem as Chem
|
|
|
|
| 21 |
from rdkit.Chem.QED import qed
|
| 22 |
from rdkit.Chem.Scaffolds import MurckoScaffold
|
| 23 |
from rdkit.Chem import Descriptors
|
|
|
|
|
|
|
| 24 |
from multiprocessing import Pool
|
| 25 |
from collections import UserList, defaultdict
|
| 26 |
import numpy as np
|
|
|
|
| 38 |
|
| 39 |
# from SCScore import SCScorer
|
| 40 |
|
| 41 |
+
import math
|
| 42 |
import numpy as np
|
| 43 |
import time
|
| 44 |
import rdkit.Chem as Chem
|
requirements.txt
CHANGED
|
@@ -5,4 +5,5 @@ scipy
|
|
| 5 |
torch
|
| 6 |
rdkit
|
| 7 |
pyarrow
|
| 8 |
-
fcd-torch
|
|
|
|
|
|
| 5 |
torch
|
| 6 |
rdkit
|
| 7 |
pyarrow
|
| 8 |
+
fcd-torch
|
| 9 |
+
python-math
|