eacortes commited on
Commit
3f80be6
·
1 Parent(s): bebe580

push new db or demo version

Browse files
Files changed (3) hide show
  1. dump.rdb +2 -2
  2. src/app.py +15 -5
  3. src/service.py +1 -1
dump.rdb CHANGED
@@ -1,3 +1,3 @@
1
  version https://git-lfs.github.com/spec/v1
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- oid sha256:36902cae0370358fcdd108c9914e64deee40b1a957a0e214036b115487ab68f0
3
- size 2578304
 
1
  version https://git-lfs.github.com/spec/v1
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+ oid sha256:16861118d59e4eacb5e71adab32e809eccf713381da4f9e83c3a7a5e3554736c
3
+ size 2454945
src/app.py CHANGED
@@ -113,12 +113,22 @@ class App:
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  gr.Markdown("""
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  # 🧪 Chem-MRL: Molecular Similarity Search Demo
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- Use the JSME editor to draw a molecule or input a SMILES string.
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- The backend encodes the molecule using the Chem-MRL model to produce a vector embedding.
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- Similarity search is performed via an HNSW-indexed Redis vector store to retrieve closest matches.<br/>
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-
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- [Model Repo](https://github.com/emapco/chem-mrl) | [Demo Repo](https://github.com/emapco/chem-mrl-demo)
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  """)
 
 
 
 
 
 
 
 
 
 
 
 
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  with gr.Tab("🔬 Molecular Search"), gr.Row():
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  with gr.Column(scale=1):
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  gr.Markdown("### Molecule Input")
 
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  gr.Markdown("""
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  # 🧪 Chem-MRL: Molecular Similarity Search Demo
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+ Use the JSME editor to draw a molecule or input a SMILES string.<br/>
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+ The backend encodes the molecule using the Chem-MRL model to produce a vector embedding.<br/>
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+ Similarity search is performed via an HNSW-indexed Redis vector store to retrieve closest matches.
 
 
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  """)
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+ gr.HTML(
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+ """
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+ The Redis database indexes a curated subset of molecules from <a href="https://isomerdesign.com/pihkal/home">Isomer Design</a>
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+ <a href="https://creativecommons.org/licenses/by-nc-sa/4.0/">
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+ <img src="https://mirrors.creativecommons.org/presskit/buttons/80x15/svg/by-nc-sa.svg" alt="License: CC BY-NC-SA 4.0"
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+ style="display:inline; height:15px; vertical-align:middle; margin-left:4px;"/>
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+ </a>""", # noqa: E501
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+ padding=False,
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+ )
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+ gr.Markdown(
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+ "[Model Repo](https://github.com/emapco/chem-mrl) | [Demo Repo](https://github.com/emapco/chem-mrl-demo)"
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+ )
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  with gr.Tab("🔬 Molecular Search"), gr.Row():
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  with gr.Column(scale=1):
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  gr.Markdown("### Molecule Input")
src/service.py CHANGED
@@ -92,7 +92,7 @@ class MolecularEmbeddingService:
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  def _initialize_datastore(self):
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  self.__create_hnsw_index()
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- self.__populate_sample_data(DATASET_SMILES)
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  self.__populate_sample_data(ISOMER_DESIGN_SUBSET)
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  def __create_hnsw_index(self):
 
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  def _initialize_datastore(self):
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  self.__create_hnsw_index()
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+ # self.__populate_sample_data(DATASET_SMILES)
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  self.__populate_sample_data(ISOMER_DESIGN_SUBSET)
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  def __create_hnsw_index(self):