chembfn-webui 0.1.0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- chembfn_webui/__init__.py +5 -0
- chembfn_webui/bin/app.py +439 -0
- chembfn_webui/cache/cache_file_here.txt +1 -0
- chembfn_webui/cache/results.csv +15 -0
- chembfn_webui/lib/utilities.py +134 -0
- chembfn_webui/lib/version.py +8 -0
- chembfn_webui/model/base_model/place_base_model_here.txt +1 -0
- chembfn_webui/model/lora/place_lora_folder_here.txt +1 -0
- chembfn_webui/model/standalone_model/place_standalone_model_folder_here.txt +1 -0
- chembfn_webui/model/vocab/place_vocabulary_file_here.txt +1 -0
- chembfn_webui-0.1.0.dist-info/METADATA +130 -0
- chembfn_webui-0.1.0.dist-info/RECORD +16 -0
- chembfn_webui-0.1.0.dist-info/WHEEL +5 -0
- chembfn_webui-0.1.0.dist-info/entry_points.txt +2 -0
- chembfn_webui-0.1.0.dist-info/licenses/LICENSE +661 -0
- chembfn_webui-0.1.0.dist-info/top_level.txt +1 -0
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Metadata-Version: 2.4
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Name: chembfn_webui
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Version: 0.1.0
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Summary: WebUI for ChemBFN
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Home-page: https://github.com/Augus1999/ChemBFN-WebUI
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Author: Nianze A. Tao
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Author-email: tao-nianze@hiroshima-u.ac.jp
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License: AGPL-3.0-or-later
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Project-URL: Source, https://github.com/Augus1999/ChemBFN-WebUI
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Keywords: Chemistry,CLM,ChemBFN,WebUI
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Classifier: Development Status :: 5 - Production/Stable
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Classifier: Intended Audience :: Science/Research
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Classifier: Natural Language :: English
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Classifier: Programming Language :: Python :: 3
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Classifier: Programming Language :: Python :: 3.11
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Classifier: Programming Language :: Python :: 3.12
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Classifier: Programming Language :: Python :: 3.13
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Classifier: Topic :: Scientific/Engineering :: Chemistry
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Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
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Requires-Python: >=3.11
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Description-Content-Type: text/markdown
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License-File: LICENSE
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Requires-Dist: bayesianflow_for_chem>=1.3.0
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Requires-Dist: mol2chemfigPy3>=1.5.11
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Requires-Dist: gradio>=5.32.1
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Requires-Dist: torch>=2.7.0
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Requires-Dist: selfies>=2.2.0
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Dynamic: author
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Dynamic: author-email
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Dynamic: classifier
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Dynamic: description
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Dynamic: description-content-type
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Dynamic: home-page
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Dynamic: keywords
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Dynamic: license
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Dynamic: license-file
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Dynamic: project-url
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Dynamic: requires-dist
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Dynamic: requires-python
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Dynamic: summary
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## ChemBFN WebUI: WebUI to generate and visualise molecules for ChemBFN method
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### 1. Install
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```bash
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$ pip install -U chembfn_webui
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```
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### 2. Place model files
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* Place customised vocabulary files (plain text .txt format) under [`chembfn_webui/model/vocab`](https://github.com/Augus1999/ChemBFN-WebUI/tree/main/chembfn_webui/model/vocab).
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* Place base model files (pretrained model in .pt format) under [`chembfn_webui/model/base_model`](https://github.com/Augus1999/ChemBFN-WebUI/tree/main/chembfn_webui/model/base_model).
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* Group standalone model files (`model.pt`, optional `mlp.pt`) and configuration file (`config.json`) in one folder for each model and place these folders under [`chembfn_webui/model/standalone_model`](https://github.com/Augus1999/ChemBFN-WebUI/tree/main/chembfn_webui/model/standalone_model).
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* Group LoRA model files (`lora.pt`, optional `mlp.pt`) and configuration file (`config.json`) in one folder for each model and place these folders under [`chembfn_webui/model/lora`](https://github.com/Augus1999/ChemBFN-WebUI/tree/main/chembfn_webui/model/lora).
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For example,
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```
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├───chembfn_webui
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├───bin
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├───cache
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├───lib
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└───model
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├───base_model
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| └───zinc15_190m.pt
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├───lora
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│ └───csd_ees
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│ ├───lora.pt
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| ├───mlp.pt
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| └───config.json
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├───standalone_model
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│ ├───guacamol
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│ | ├───model.pt
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│ | └───config.json
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│ └───qm9
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| ├───model.pt
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| ├───mlp.pt
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| └───config.json
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└───vocab
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└───moses_selfies_vocab.txt
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```
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If placed correctly, all these files can be seen in the "model explorer" tab.
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> You can use an external folder to host the models if it follows the same structure as [`chembfn_webui/model`](https://github.com/Augus1999/ChemBFN-WebUI/tree/main/chembfn_webui/model). See the next section for the method.
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### 3. Launch the program
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I. launch the web-UI
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```bash
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$ chembfn
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```
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II. launch the web in a public link
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```bash
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$ chembfn --public
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```
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III. use an external directory to hold the model files (Linux and MacOS)
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```bash
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$ export CHEMBFN_WEBUI_MODEL_DIR={YOUR/MODEL/DIR}
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$ chembfn
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```
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IV. use an external directory to hold the model files (Windows)
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```bash
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$ set CHEMBFN_WEBUI_MODEL_DIR={YOUR/MODEL/DIR}
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$ chembfn
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```
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### 4. Write the prompt
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* Leave prompt blank for unconditional generation.
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* For standalone models, key in objective values in the format of `[a,b,c,...]` to pass the values to the model.
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* Key in `<name:A>` or `<name:A>:[a,b,c,...]` to select LoRA parameter and pass the objective values if necessary, where `name` is the LoRA model name and `A` is the LoRA scaling. You can easily select a LoRA model by clicking the model name in "LoRA models" tab as well.
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* You can stack several LoRA models together to form an ensemble model by prompt like `<name1:A1>:[a1,b1,c1,...];<name2:A2>:[a2,b2,...];...`. Note that here `A1`, `A2`, _etc_ are contributions of each model to the ensemble.
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### 5. Advanced control
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Under "advanced control" tab
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* You can control semi-autoregressive behaviours by key in `F` for switch off SAR, `T` for switch on SAR, and prompt like `F,F,T,...` to individually control the SAR in an ensemble model.
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* You can add unwanted tokens, e.g., `[Cu],p,[Si]`.
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### 6. Generate molecules
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Click "RUN" then here you go! If error occured, please check your prompts and settings.
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@@ -0,0 +1,16 @@
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chembfn_webui/__init__.py,sha256=AXUdd_PrlfVO56losFUP7A8XrqCDPylwRbTpe_WG3Uc,87
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chembfn_webui/bin/app.py,sha256=GLXsqaZFmKu3dj35Ja-ygPUQSLK-uKgVIMxZQipXf5c,15809
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chembfn_webui/cache/cache_file_here.txt,sha256=hi60T_q6Cf5WPtXuwe4CqjiWpaUqrczsmGMhKIUL--M,28
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chembfn_webui/cache/results.csv,sha256=cNmpygApXW6XLwkZfKkLRh6BwlwURkHZ17da8qUDjac,1670
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chembfn_webui/lib/utilities.py,sha256=bnAAhfryDpZpAMk5p0eURJ2nhgaXgTY5QWXITdL26gc,4476
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chembfn_webui/lib/version.py,sha256=3uax1uzsS9zcwmKGqogR9oHyvdv4l5UktCj3R9mW1p4,138
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chembfn_webui/model/base_model/place_base_model_here.txt,sha256=oa8_ILaAlWpTXICVDi-Y46_OahV7wB6Che6gbiEIh-c,39
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chembfn_webui/model/lora/place_lora_folder_here.txt,sha256=YYOo0Cj278DyRcgVrCLa1f2Q-cqgNeMnelaLiA3Fuic,69
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chembfn_webui/model/standalone_model/place_standalone_model_folder_here.txt,sha256=Dp42UscfI0Zp3SnvRv5vOfWiJZnxdY7rG3jo0kf86VM,80
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chembfn_webui/model/vocab/place_vocabulary_file_here.txt,sha256=fLOINvZP2022oE7RsmfDjgyaw2yMi7glmdu_cTwmo88,28
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chembfn_webui-0.1.0.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
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chembfn_webui-0.1.0.dist-info/METADATA,sha256=r9Obs3CWZy_ZK42c46gDXMAORUWQhAv4WhL_mpdEO4o,5125
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chembfn_webui-0.1.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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chembfn_webui-0.1.0.dist-info/entry_points.txt,sha256=fp8WTPybvwpeYKrUhTi456wwZbmCMJXN1TeFGpR1SlY,55
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chembfn_webui-0.1.0.dist-info/top_level.txt,sha256=VdWt3Z7jhbB0pQO_mkRawnU5s75SBT9BV8fGaAIJTDI,14
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chembfn_webui-0.1.0.dist-info/RECORD,,
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