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README.md

@@ -10,4 +10,4 @@ pinned: false
 license: apache-2.0
 ---
 
-Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
+Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference"# SMILES2IUPAC_demo" 

interfaces/iupac2smiles.py

@@ -1,12 +1,13 @@
 import gradio as gr
-from utils import ChemicalConverter, validate_smiles2iupac, plot_mol, login
+from rdkit_utils import plot_mol
+from chemicalconverters import NamesConverter
 
 def convert(chemical_name, plot):
     # Initialize the ChemicalConverter
-    converter = ChemicalConverter(mode="IUPAC2SMILES")
+    converter = NamesConverter('knowledgator/IUPAC2SMILES-canonical-small')
     converted_name = ""
     plot_image = None
-    converted_name = converter.convert(chemical_name)[6:]
+    converted_name = converter.iupac_to_smiles(chemical_name)[0][6:]
     if plot:
         plot_image = plot_mol(converted_name)
     return converted_name, plot_image

interfaces/iupac2style.py

@@ -1,10 +1,10 @@
 import gradio as gr
-from utils import ChemicalConverter, validate_smiles2iupac, plot_mol, login
+from chemicalconverters import NamesConverter
 
 def convert(chemical_name, plot):
     # Initialize the ChemicalConverter
-    converter = ChemicalConverter(mode="IUPAC2SMILES")
-    converted_name = converter.convert(chemical_name)[:6]
+    converter = NamesConverter('knowledgator/IUPAC2SMILES-canonical-small')
+    converted_name = converter.iupac_to_smiles(chemical_name)[0][:6]
     styles = {"<SYST>": "SYSTEMATIC", "<TRAD>": "TRADITIONAL", "<BASE>": "BASE"}
     return styles.get(converted_name, "")
 

interfaces/smiles2iupac.py

@@ -1,19 +1,21 @@
 import gradio as gr
-from utils import ChemicalConverter, validate_smiles2iupac, plot_mol, login
+from rdkit_utils import plot_mol
+from chemicalconverters import NamesConverter
 
 def convert(chemical_name, style, validate, plot):
     # Initialize the ChemicalConverter
-    converter = ChemicalConverter(mode="SMILES2IUPAC")
+    converter = NamesConverter("knowledgator/SMILES2IUPAC-canonical-base")
     converted_name = ""
     validation_score = ""
     plot_image = None
     style_prefix = "<" + style[:4] + ">"
-    converted_name = converter.convert(style_prefix + chemical_name)
     if validate:
-        validation_score = validate_smiles2iupac(chemical_name, converted_name)
+        converted_name, validation_score = converter.smiles_to_iupac(style_prefix + chemical_name, validate=True)
+    else:
+        converted_name = converter.smiles_to_iupac(style_prefix + chemical_name)
     if plot:
         plot_image = plot_mol(chemical_name)
-    return converted_name, validation_score, plot_image
+    return converted_name[0], validation_score, plot_image
 
 smiles2iupac = gr.Interface(
     fn=convert,

rdkit_utils.py

@@ -0,0 +1,23 @@
+from rdkit import Chem
+from rdkit.Chem import Draw
+from PIL import Image
+
+
+def plot_mol(smiles):
+    # Convert the SMILES string to an RDKit molecule object
+    mol = Chem.MolFromSmiles(smiles)
+
+    # Use RDKit to draw the molecule to an image, with original intended size
+    img = Draw.MolToImage(mol, size=(185, 185))
+
+    # Create a new, blank image with the desired final size (800x190 pixels) with a white background
+    final_img = Image.new('RGB', (890, 185), 'white')
+
+    # Calculate the position to paste the original image onto the blank image to keep it centered
+    left = (890 - 185) // 2
+    top = (185 - 185) // 2  # This will be zero in this case but included for clarity
+
+    # Paste the original image onto the blank image
+    final_img.paste(img, (left, top))
+
+    return final_img

requirements.txt

@@ -1,3 +1,2 @@
-transformers
-torch
-rdkit
+gradio
+chemical-converters