HIV-Inhibitor-GNN-Transformer

This repository includes code for classifying if a given molecule can act as a HIV Inhibitor, using the GNN Transformer architecture.

Directory Structure

|-- dataset/
|-- result/
|-- weights/
|-- dataloader.oy
|-- model.py
|-- utils.py
|-- graphics_utils.py
|-- main.py
|-- requirements.txt

Train and Test

python3 main.py --mode full

Train only

python3 main.py --mode train

Test only

python3 main.py --mode test

License

THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE 
WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR 
COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, 
ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.