added Curie-Generate BETA

3 files changed, 39 insertions, 8 deletions

diff --git a/app/forms.py b/app/forms.py
index 47f423d..3a06f27 100644
--- a/app/forms.py
+++ b/app/forms.py
@@ -1,6 +1,6 @@
 from flask_wtf import FlaskForm
 from flask_wtf.file import FileField, FileRequired, FileAllowed
-from wtforms import StringField, DecimalField
+from wtforms import StringField, DecimalField, IntegerField
 from wtforms.validators import DataRequired, Email
 
 
@@ -32,4 +32,7 @@ class curieForm(FlaskForm):
     email = StringField('Email', validators=[DataRequired(), Email()])
 
 class statusForm(FlaskForm):
-    jobID = StringField('Job ID',validators=[DataRequired()])
\ No newline at end of file
+    jobID = StringField('Job ID',validators=[DataRequired()])
+
+class generateSMILES(FlaskForm):
+    n = IntegerField('Number of Molecules to Generate',default=1,validators=[DataRequired()])
\ No newline at end of file
diff --git a/app/prod/config.json b/app/prod/config.json
index 4b72262..ccab45f 100644
--- a/app/prod/config.json
+++ b/app/prod/config.json
@@ -20,11 +20,11 @@
   "finetune_epochs": 12,
   "finetune_batch_size": 1,
   "finetune_data_filename": "./datasets/protease_inhibitors_for_fine-tune.txt",
-  "config_file": "experiments/base_experiment/LSTM_Chem/config.json",
+  "config_file": "app/prod/config.json",
   "exp_dir": "experiments/2020-07-13/LSTM_Chem",
-  "tensorboard_log_dir": "experiments/2020-07-13/LSTM_Chem/logs/",
-  "checkpoint_dir": "experiments/2020-07-13/LSTM_Chem/checkpoints/",
+  "tensorboard_log_dir": "app/prod/logs/",
+  "checkpoint_dir": "app/prod/checkpoints/",
   "train_smi_max_len": 128,
-  "model_arch_filename": "experiments/2020-07-13/LSTM_Chem/model_arch.json",
-  "model_weight_filename": "experiments/2020-07-13/LSTM_Chem/checkpoints/LSTM_Chem-42-0.23.hdf5"
+  "model_arch_filename": "app/prod/model_arch.json",
+  "model_weight_filename": "app/prod/checkpoints/LSTM_Chem-42-0.23.hdf5"
 }
\ No newline at end of file
diff --git a/app/views.py b/app/views.py
index c59f31e..488053c 100644
--- a/app/views.py
+++ b/app/views.py
@@ -12,7 +12,7 @@ from string import digits, ascii_lowercase
 
 # Note: that when using Flask-WTF we need to import the Form Class that we created
 # in forms.py
-from .forms import MyForm, curieForm, statusForm
+from .forms import MyForm, curieForm, statusForm, generateSMILES
 
 def gen_word(N, min_N_dig, min_N_low):
     choose_from = [digits]*min_N_dig + [ascii_lowercase]*min_N_low
@@ -110,6 +110,34 @@ def wtform():
         flash_errors(myform)
     return render_template('wtform.html', form=myform)
 
+try:
+    from lstm_chem.utils.config import process_config
+    from lstm_chem.model import LSTMChem
+    from lstm_chem.generator import LSTMChemGenerator
+    config = process_config("app/prod/config.json")
+    modeler = LSTMChem(config, session="generate")
+    gen = LSTMChemGenerator(modeler)
+    print("Testing Model")
+    gen.sample(1)
+except:
+    print("ok")
+
+
+@app.route('/Generate', methods=['GET','POST'])
+def generate():
+    """Generate novel drugs"""
+    form = generateSMILES()
+
+    with open("./app/prod/config.json") as config:
+        import json
+        j = json.loads(config.read())
+        print(j["exp_name"])
+
+    if request.method == 'POST' and form.validate_on_submit():
+        result = gen.sample(form.n.data)
+        return render_template('generate.html',expName=j["exp_name"],epochs=j["num_epochs"],optimizer=j["optimizer"].capitalize(), form=form,result=result)
+
+    return render_template('generate.html',expName=j["exp_name"],epochs=j["num_epochs"],optimizer=j["optimizer"].capitalize(), form=form)
 
 @app.route('/Dock', methods=['GET', 'POST'])
 def dock_upload():