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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -160,7 +160,8 @@ This step generates 3D ligand-receptor complexes for visual analysis and further
160160``` bash
161161python main.py --target_fasta " PROTEIN_SEQUENCE" --run_all \
162162 --total_generated 2000 \
163- --temperature 1.2 \
163+ --generations 100 \
164+ --accepted_value 1000.0 \
164165 --min_length 15 \
165166 --max_length 200
166167```
@@ -214,26 +215,6 @@ conda env create -f environment.yml
214215conda activate BioInsectiNet
215216```
216217
217- ### Manual Setup
218-
219- If you prefer manual installation:
220-
221- ``` bash
222- # Create new environment
223- conda create -n BioInsectiNet python=3.9
224- conda activate BioInsectiNet
225-
226- # Install dependencies
227- pip install torch torchvision torchaudio
228- pip install rdkit-pypi
229- pip install biopython
230- pip install optuna
231- pip install meeko
232- pip install matplotlib seaborn
233- pip install qrcode[pil]
234- pip install mega.py
235- ```
236-
237218** Note** : AutoDock Vina will be automatically downloaded if not found in the system PATH.
238219
239220## Authors
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