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CYF2000127 authored Sep 29, 2024
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Expand Up @@ -18,7 +18,7 @@ Clone the following repositories:
git clone https://github.com/CYF2000127/MolNexTR
```
### Example usage of the model
1. First create and activate a [conda](https://numdifftools.readthedocs.io/en/stable/how-to/create_virtual_env_with_conda.html) environment with the following command in a Linux environment
1. First create and activate a [conda](https://numdifftools.readthedocs.io/en/stable/how-to/create_virtual_env_with_conda.html) environment with the following command in a Linux environment:
```
conda create -n molnextr python=3.8
conda activate molnextr
Expand All @@ -28,15 +28,15 @@ conda activate molnextr
```
pip install -r requirements.txt
```
Alternatively, use the following command
Alternatively, use the following command:
```
conda env create -f environment.yml
```


2. Download the model checkpoint from our [Hugging Face Repo](https://huggingface.co/datasets/CYF200127/MolNexTR/blob/main/molnextr_best.pth) or Zenodo Repo: [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.13304899.svg)](https://doi.org/10.5281/zenodo.13304899) and put in your own path
3. Download the model checkpoint from our [Hugging Face Repo](https://huggingface.co/datasets/CYF200127/MolNexTR/blob/main/molnextr_best.pth) or Zenodo Repo: [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.13304899.svg)](https://doi.org/10.5281/zenodo.13304899) and put in your own path

3. Run the following code to predict molecular images:
4. Run the following code to predict molecular images:
```python
import torch
from MolNexTR import molnextr
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