-
Notifications
You must be signed in to change notification settings - Fork 1
/
fmol.py
39 lines (33 loc) · 1.22 KB
/
fmol.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
import os
# Set if you want to run AlphaSMILES or AlphaFold
run_alphasmiles = True
run_alphafold = True
# Please set up the following variables according to your PGU
gpu = True
# AlphaSMILES Configuration
# If you run this project for the first time ignore the following variables. For more specific details, check readme
train_rnn = True
launch_mcts = True
no_warning = True
# AlphaFold Configuration
# Please unzip the weight folders 873731, 916425, and 941521 into 'alphafold_pytorch/model' folder.
# The files can be downloaded at https://storage.googleapis.com/alphafold_casp13_data/alphafold_casp13_weights.zip
target = "T1019s2"
target_file = "test_data/{}.pkl".format(target)
model_dir = "model"
if run_alphasmiles:
if os.fork():
os.wait()
else:
from AlphaSMILES.main import launch_alphasmiles
os.chdir("AlphaSMILES")
launch_alphasmiles(no_gpu=not gpu, train_rnn=train_rnn, launch_mcts=launch_mcts, no_warning=no_warning)
exit()
if run_alphafold:
if os.fork():
os.wait()
else:
from alphafold_pytorch.main import launch_alphafold
os.chdir("alphafold_pytorch")
launch_alphafold(target=target, target_file=target_file, model_dir=model_dir)
exit()