File size: 1,100 Bytes
5e6bfe3 7033c50 5e6bfe3 7033c50 5e6bfe3 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 | ---
license: mit
library_name: transformers
tags:
- chemistry
- cheminformatics
- natural-products
- smiles
---
# CLaM-NP
SMILES language models for **natural-product-likeness** scoring (CLaM-NP Score).
This repository hosts up to three causal language models, one per subfolder:
| Subfolder | Training data | Role |
|--------------|---------------|-------------------------------|
| `natural` | COCONUT | P(x \| natural) |
| `synthetic` | ZINC22 | P(x \| synthetic) |
| `general` | ChEMBL | P(x \| general) — stabilizer |
Tokenizer: [`kohbanye/SmilesTokenizer_PubChem_1M`](https://huggingface.co/kohbanye/SmilesTokenizer_PubChem_1M).
## Usage
```python
from clamnp import CLaMNPScorer
scorer = CLaMNPScorer.from_pretrained() # this repo
print(scorer.score("CC(=O)Oc1ccccc1C(=O)O")) # CLaM-NP Score
```
Or load a single model directly:
```python
from transformers import AutoModelForCausalLM
model = AutoModelForCausalLM.from_pretrained("kohbanye/clamnp", subfolder="natural")
```
|