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README.md
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@@ -46,7 +46,7 @@ molecular embeddings from SMILES strings.
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- **Description:** Table of chemicals with their SMILES representations.
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- **Input format:**
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- **Shape:** `[n, 2]`
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- **Columns:**
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- `chem_name` *(str)*: Name of the molecule (e.g., *Halicin*).
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- `smiles` *(str)*: SMILES representation of the molecule (e.g.,`C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]`).
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- **Description:** For each compound, the model predicts growth inhibition scores for 40 different bacterial strains.
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- **Output format:** table
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- **Shape:** `[n × 40, 2]`
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- **Columns:**
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- `pred_id` *(str)*: Combination of the molecule name and bacterial strain (e.g., `Halicin:Akkermansia muciniphila (NT5021)`).
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- `antimicrobial_predictive_probability` *(float)*: Predicted probability that the compound inhibits microbial growth.
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- **Description:** Table of chemicals with their SMILES representations.
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- **Input format:**
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- **Shape:** `[n, 2]`, where `n` is the number of chemical compounds
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- **Columns:**
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- `chem_name` *(str)*: Name of the molecule (e.g., *Halicin*).
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- `smiles` *(str)*: SMILES representation of the molecule (e.g.,`C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]`).
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- **Description:** For each compound, the model predicts growth inhibition scores for 40 different bacterial strains.
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- **Output format:** table
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- **Shape:** `[n × 40, 2]`, where `n` is the number of chemical compounds
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- **Columns:**
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- `pred_id` *(str)*: Combination of the molecule name and bacterial strain (e.g., `Halicin:Akkermansia muciniphila (NT5021)`).
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| 73 |
- `antimicrobial_predictive_probability` *(float)*: Predicted probability that the compound inhibits microbial growth.
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