chembfn-webui 1.2.0__tar.gz → 1.2.2__tar.gz

{chembfn_webui-1.2.0 → chembfn_webui-1.2.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chembfn_webui
-Version: 1.2.0
+Version: 1.2.2
 Summary: WebUI for ChemBFN
 Home-page: https://github.com/Augus1999/ChemBFN-WebUI
 Author: Nianze A. Tao

{chembfn_webui-1.2.0 → chembfn_webui-1.2.2}/chembfn_webui/bin/app.py

@@ -7,7 +7,7 @@ import sys
 import argparse
 from pathlib import Path
 from functools import partial
-from typing import Tuple, List, Dict, Union
+from typing import Tuple, List, Dict, Union, Literal
 
 sys.path.append(str(Path(__file__).parent.parent))
 from rdkit.Chem import Draw, MolFromSmiles  # type: ignore
@@ -43,6 +43,8 @@ from lib.version import __version__
 vocabs = find_vocab()
 models = find_model()
 cache_dir = Path(__file__).parent.parent / "cache"
+favicon_dir = Path(__file__).parent / "favicon.png"
+_result_count = 0
 
 HTML_STYLE = gr.InputHTMLAttributes(
     autocapitalize="off",
@@ -173,15 +175,16 @@ def run(
     batch_size: int,
     sequence_size: int,
     guidance_strength: float,
-    method: str,
+    method: Literal["BFN", "ODE"],
     temperature: float,
     prompt: str,
     scaffold: str,
     template: str,
     sar_control: str,
     exclude_token: str,
-    quantise: str,
-    jited: str,
+    quantise: Literal["on", "off"],
+    jited: Literal["on", "off"],
+    sorted_: Literal["on", "off"],
 ) -> Tuple[Union[List, None], List[str], str, gr.TextArea, str]:
     """
     Run generation or inpainting.
@@ -202,6 +205,7 @@ def run(
     :param exclude_token: unwanted tokens
     :param quantise: `"on"` or `"off"`
     :param jited: `"on"` or `"off"`
+    :param sorted\\_: whether to sort the reulst; `"on"` or `"off"`
     :type model_name: str
     :type token_name: str
     :type vocab_fn: str
@@ -218,6 +222,7 @@ def run(
     :type exclude_token: str
     :type quantise: str
     :type jited: str
+    :type sorted\\_: str
     :return: list of images \n
              list of generated molecules \n
              Chemfig code \n
@@ -243,7 +248,7 @@ def run(
     if token_name == "FASTA":
         vocab_keys = FASTA_VOCAB_KEYS
         tokeniser = fasta2vec
-        trans_fn = lambda x: x
+        trans_fn = lambda x: [i for i in x if i]
         img_fn = lambda _: None  # senseless to provide dumb 2D images
         chemfig_fn = lambda _: [""]  # senseless to provide very long Chemfig code
     if token_name == "SELFIES":
@@ -251,7 +256,7 @@ def run(
         vocab_keys = vocab_data["vocab_keys"]
         vocab_dict = vocab_data["vocab_dict"]
         tokeniser = partial(selfies2vec, vocab_dict=vocab_dict)
-        trans_fn = lambda x: x
+        trans_fn = lambda x: [i for i in x if i]
         img_fn = lambda x: [
             Draw.MolToImage(MolFromSmiles(decoder(i)), (500, 500)) for i in x
         ]
@@ -285,7 +290,7 @@ def run(
                     y = mlp.forward(y)
             else:
                 y = None
-            _message.append(f"Sequence length is set to {lmax} from model metadata.")
+            _message.append(f"Sequence length set to {lmax} from model metadata.")
         bfn.semi_autoregressive = sar_flag[0]
         if quantise == "on":
             quantise_model_(bfn)
@@ -317,7 +322,7 @@ def run(
             y = None
         if prompt_info["lora_scaling"][0] != 1.0:
             adjust_lora_(bfn, prompt_info["lora_scaling"][0])
-        _message.append(f"Sequence length is set to {lmax} from model metadata.")
+        _message.append(f"Sequence length set to {lmax} from model metadata.")
         bfn.semi_autoregressive = sar_flag[0]
         if quantise == "on":
             quantise_model_(bfn)
@@ -348,7 +353,7 @@ def run(
             bfn.quantise()
         if jited == "on":
             bfn.compile()
-        _message.append(f"Sequence length is set to {lmax} from model metadata.")
+        _message.append(f"Sequence length set to {lmax} from model metadata.")
     # ------- inference -------
     allowed_tokens = parse_exclude_token(exclude_token, vocab_keys)
     if not allowed_tokens:
@@ -368,6 +373,7 @@ def run(
             vocab_keys=vocab_keys,
             method=_method,
             allowed_tokens=allowed_tokens,
+            sort=sorted_ == "on",
         )
         mols = trans_fn(mols)
         imgs = img_fn(mols)
@@ -387,6 +393,7 @@ def run(
             vocab_keys=vocab_keys,
             method=_method,
             allowed_tokens=allowed_tokens,
+            sort=sorted_ == "on",
         )
         mols = trans_fn(mols)
         imgs = img_fn(mols)
@@ -402,6 +409,7 @@ def run(
             vocab_keys=vocab_keys,
             method=_method,
             allowed_tokens=allowed_tokens,
+            sort=sorted_ == "on",
         )
         mols = trans_fn(mols)
         imgs = img_fn(mols)
@@ -412,6 +420,8 @@ def run(
     _message.append(
         f"{n_mol} smaples generated and saved to cache that can be downloaded."
     )
+    global _result_count
+    _result_count = n_mol
     return (
         imgs,
         mols,
@@ -541,6 +551,12 @@ with gr.Blocks(title="ChemBFN WebUI") as app:
                 )
                 quantise = gr.Radio(["on", "off"], value="off", label="quantisation")
                 jited = gr.Radio(["on", "off"], value="off", label="JIT")
+                sorted_ = gr.Radio(
+                    ["on", "off"],
+                    value="off",
+                    label="sort result",
+                    info="sorting based on entropy",
+                )
     # ------ user interaction events -------
     btn.click(
         fn=run,
@@ -561,6 +577,7 @@ with gr.Blocks(title="ChemBFN WebUI") as app:
             exclude_token,
             quantise,
             jited,
+            sorted_,
         ],
         outputs=[img, result, chemfig, message, btn_download],
     )
@@ -595,7 +612,7 @@ with gr.Blocks(title="ChemBFN WebUI") as app:
     )
     lora_tabel.select(fn=select_lora, inputs=prompt, outputs=prompt)
     result.change(
-        fn=lambda x: gr.File(x, label="download", visible=True),
+        fn=lambda x: gr.File(x, label="download", visible=_result_count > 0),
         inputs=btn_download,
         outputs=btn_download,
     )
@@ -619,7 +636,12 @@ def main() -> None:
     )
     parser.add_argument("-V", "--version", action="version", version=__version__)
     args = parser.parse_args()
-    app.launch(share=args.public, allowed_paths=[cache_dir.absolute().__str__()])
+    print(f"This is ChemBFN WebUI version {__version__}")
+    app.launch(
+        share=args.public,
+        allowed_paths=[cache_dir.absolute().__str__()],
+        favicon_path=favicon_dir.absolute().__str__(),
+    )
 
 
 if __name__ == "__main__":

{chembfn_webui-1.2.0 → chembfn_webui-1.2.2}/chembfn_webui/lib/version.py

@@ -4,5 +4,5 @@
 Version info.
 """
 
-__version__ = "1.2.0"
+__version__ = "1.2.2"
 __author__ = "Nianze A. TAO"

{chembfn_webui-1.2.0 → chembfn_webui-1.2.2}/chembfn_webui.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chembfn_webui
-Version: 1.2.0
+Version: 1.2.2
 Summary: WebUI for ChemBFN
 Home-page: https://github.com/Augus1999/ChemBFN-WebUI
 Author: Nianze A. Tao

{chembfn_webui-1.2.0 → chembfn_webui-1.2.2}/chembfn_webui.egg-info/SOURCES.txt

@@ -9,6 +9,7 @@ chembfn_webui.egg-info/entry_points.txt
 chembfn_webui.egg-info/requires.txt
 chembfn_webui.egg-info/top_level.txt
 chembfn_webui/bin/app.py
+chembfn_webui/bin/favicon.png
 chembfn_webui/cache/cache_file_here.txt
 chembfn_webui/cache/results.csv
 chembfn_webui/lib/utilities.py

{chembfn_webui-1.2.0 → chembfn_webui-1.2.2}/setup.py

@@ -48,7 +48,13 @@ setup(
     license_files=["LICEN[CS]E*"],
     package_dir={"chembfn_webui": "chembfn_webui"},
     package_data={
-        "chembfn_webui": ["./*/*/place_*.txt", "./*/*.txt", "./*/*.py", "./*/*.csv"]
+        "chembfn_webui": [
+            "./*/*/place_*.txt",
+            "./*/*.txt",
+            "./*/*.py",
+            "./*/*.csv",
+            "./*/*.png",
+        ]
     },
     include_package_data=True,
     author="Nianze A. Tao",

chembfn_webui-1.2.0/chembfn_webui/cache/results.csv

@@ -1 +0,0 @@
-CC1(CON)CCC(N)CC1