chembfn-webui 1.2.1__py3-none-any.whl → 1.2.3__py3-none-any.whl

chembfn_webui/bin/app.py

@@ -32,6 +32,7 @@ from bayesianflow_for_chem.tool import (
     quantise_model_,
 )
 from lib.utilities import (
+    sys_info,
     find_model,
     find_vocab,
     parse_prompt,
@@ -43,6 +44,7 @@ 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(
@@ -264,7 +266,7 @@ def run(
     # ------- build model -------
     prompt_info = parse_prompt(prompt)
     sar_flag = parse_sar_control(sar_control)
-    print("Prompt summary:", prompt_info)  # show prompt info
+    print("Prompt summary:", prompt_info, "semi-autoregression:", sar_flag)  # prompt
     if not prompt_info["lora"]:
         if model_name in base_model_dict:
             lmax = sequence_size
@@ -430,8 +432,11 @@ def run(
     )
 
 
-with gr.Blocks(title="ChemBFN WebUI") as app:
-    gr.Markdown("### WebUI to generate and visualise molecules for ChemBFN method.")
+with gr.Blocks(
+    title="ChemBFN WebUI",
+    css="footer {display: none !important} .custom_footer {text-align:center;bottom:0;}",
+    analytics_enabled=False,
+) as app:
     with gr.Row():
         with gr.Column(scale=1):
             btn = gr.Button("RUN", variant="primary")
@@ -556,6 +561,7 @@ with gr.Blocks(title="ChemBFN WebUI") as app:
                     label="sort result",
                     info="sorting based on entropy",
                 )
+    gr.HTML(sys_info(), elem_classes="custom_footer", elem_id="footer")
     # ------ user interaction events -------
     btn.click(
         fn=run,
@@ -635,7 +641,12 @@ 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/cache/results.csv

@@ -1,5 +1 @@
-CN(Cc1ccccc1)C(=O)Cc1cccc(F)c1F
-Cc1cnc(NC(=O)c2cccc3ccccc23)s1
-COc1ccc(NC(=O)Cc2ccccc2C)cc1
-O=C(CNC(=O)c1ccccc1)NCc1ccccc1
-CCOc1ccccc1C(=O)Nc1ccc(F)cc1
+CCOC(=O)NC1(C)CCCc2ccccc21

chembfn_webui/lib/utilities.py

@@ -14,6 +14,33 @@ if "CHEMBFN_WEBUI_MODEL_DIR" in os.environ:
     _model_path = Path(os.environ["CHEMBFN_WEBUI_MODEL_DIR"])
 
 
+def sys_info() -> str:
+    """
+    Get system information.
+
+    :return: system info in html format
+    :rtype: str
+    """
+    import sys
+    import torch
+    import gradio as gr
+    import bayesianflow_for_chem as bfn
+    from .version import __version__
+
+    _python_version = ".".join([str(i) for i in sys.version_info[:3]])
+    return f"""
+            version: <a href="https://github.com/Augus1999/ChemBFN-WebUI">{__version__}</a>
+            &#x2000;•&#x2000;
+            bayesianflow-for-chem: <a href="https://github.com/Augus1999/bayesian-flow-network-for-chemistry">{bfn.__version__}</a>
+            &#x2000;•&#x2000;
+            python: {_python_version}
+            &#x2000;•&#x2000;
+            torch: {getattr(torch, '__long_version__', torch.__version__)}
+            &#x2000;•&#x2000;
+            gradio: {gr.__version__}
+            """
+
+
 def find_vocab() -> Dict[str, str]:
     """
     Find customised vocabulary files.

chembfn_webui/lib/version.py

@@ -4,5 +4,5 @@
 Version info.
 """
 
-__version__ = "1.2.1"
+__version__ = "1.2.3"
 __author__ = "Nianze A. TAO"

{chembfn_webui-1.2.1.dist-info → chembfn_webui-1.2.3.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chembfn_webui
-Version: 1.2.1
+Version: 1.2.3
 Summary: WebUI for ChemBFN
 Home-page: https://github.com/Augus1999/ChemBFN-WebUI
 Author: Nianze A. Tao

chembfn_webui-1.2.3.dist-info/RECORD

@@ -0,0 +1,17 @@
+chembfn_webui/__init__.py,sha256=AXUdd_PrlfVO56losFUP7A8XrqCDPylwRbTpe_WG3Uc,87
+chembfn_webui/bin/app.py,sha256=yLRw9OmnM2XB4_U8OeMHQtSSvAiT2Lu4gN1BvcuGJs8,22588
+chembfn_webui/bin/favicon.png,sha256=B-Wf_yKtpiLWeLSuLimIXq_oi8YrFs7DLrcV0OVp-rA,42514
+chembfn_webui/cache/cache_file_here.txt,sha256=hi60T_q6Cf5WPtXuwe4CqjiWpaUqrczsmGMhKIUL--M,28
+chembfn_webui/cache/results.csv,sha256=2b9AN5vS4QbBHv95daSRq3ttTLdDh36IVOV9Ba-zQxQ,26
+chembfn_webui/lib/utilities.py,sha256=EbaWEaUmaqtbmBSuTQB_67hdw1fcPccqadTNONp47Go,8325
+chembfn_webui/lib/version.py,sha256=ntlL5NQQkn27x4QOusif6zBSzI4_Bhb4CRS_UOxchbc,138
+chembfn_webui/model/base_model/place_base_model_here.txt,sha256=oa8_ILaAlWpTXICVDi-Y46_OahV7wB6Che6gbiEIh-c,39
+chembfn_webui/model/lora/place_lora_folder_here.txt,sha256=YYOo0Cj278DyRcgVrCLa1f2Q-cqgNeMnelaLiA3Fuic,69
+chembfn_webui/model/standalone_model/place_standalone_model_folder_here.txt,sha256=Dp42UscfI0Zp3SnvRv5vOfWiJZnxdY7rG3jo0kf86VM,80
+chembfn_webui/model/vocab/place_vocabulary_file_here.txt,sha256=fLOINvZP2022oE7RsmfDjgyaw2yMi7glmdu_cTwmo88,28
+chembfn_webui-1.2.3.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
+chembfn_webui-1.2.3.dist-info/METADATA,sha256=KA19yAlXXoLnv1g90lQkpqBsQ2LKxEwM_bhtp3g2bhI,6412
+chembfn_webui-1.2.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+chembfn_webui-1.2.3.dist-info/entry_points.txt,sha256=fp8WTPybvwpeYKrUhTi456wwZbmCMJXN1TeFGpR1SlY,55
+chembfn_webui-1.2.3.dist-info/top_level.txt,sha256=VdWt3Z7jhbB0pQO_mkRawnU5s75SBT9BV8fGaAIJTDI,14
+chembfn_webui-1.2.3.dist-info/RECORD,,

chembfn_webui-1.2.1.dist-info/RECORD

@@ -1,16 +0,0 @@
-chembfn_webui/__init__.py,sha256=AXUdd_PrlfVO56losFUP7A8XrqCDPylwRbTpe_WG3Uc,87
-chembfn_webui/bin/app.py,sha256=Pe5KjPy-EOom-qUKSF0O8AeQLgpI6zg1DkM-V_G59-c,22249
-chembfn_webui/cache/cache_file_here.txt,sha256=hi60T_q6Cf5WPtXuwe4CqjiWpaUqrczsmGMhKIUL--M,28
-chembfn_webui/cache/results.csv,sha256=Z1IOb5NqNuzCdq00TXex8cPpxWlTg5Qi-46HNINcNZg,151
-chembfn_webui/lib/utilities.py,sha256=ALPw-Evjd9DdsU_RQA6Zp2Gc6XnRR7Y_5fZrqG9azWo,7460
-chembfn_webui/lib/version.py,sha256=5CABifnS6Arnwe8Or6Z9N5ZxwaP9EHjFHhaMM64RF-E,138
-chembfn_webui/model/base_model/place_base_model_here.txt,sha256=oa8_ILaAlWpTXICVDi-Y46_OahV7wB6Che6gbiEIh-c,39
-chembfn_webui/model/lora/place_lora_folder_here.txt,sha256=YYOo0Cj278DyRcgVrCLa1f2Q-cqgNeMnelaLiA3Fuic,69
-chembfn_webui/model/standalone_model/place_standalone_model_folder_here.txt,sha256=Dp42UscfI0Zp3SnvRv5vOfWiJZnxdY7rG3jo0kf86VM,80
-chembfn_webui/model/vocab/place_vocabulary_file_here.txt,sha256=fLOINvZP2022oE7RsmfDjgyaw2yMi7glmdu_cTwmo88,28
-chembfn_webui-1.2.1.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
-chembfn_webui-1.2.1.dist-info/METADATA,sha256=NQBmy41ZZmg8sAFkddQBpWZMrdoVSRx2rZO_0kBHaG4,6412
-chembfn_webui-1.2.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-chembfn_webui-1.2.1.dist-info/entry_points.txt,sha256=fp8WTPybvwpeYKrUhTi456wwZbmCMJXN1TeFGpR1SlY,55
-chembfn_webui-1.2.1.dist-info/top_level.txt,sha256=VdWt3Z7jhbB0pQO_mkRawnU5s75SBT9BV8fGaAIJTDI,14
-chembfn_webui-1.2.1.dist-info/RECORD,,