GitHub - sunnnybala/Drug_Discovery: Using AI models to discover better drugs to treat antibiotic resistant and other difficult to treat diseases

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 1 Commit
.vscode		.vscode
MIC_predictor_Rachana		MIC_predictor_Rachana
checkpoints		checkpoints
chemprop_checkpoint		chemprop_checkpoint
generated		generated
requirements		requirements
saved_models		saved_models
-		-
.gitignore.txt		.gitignore.txt
.python-version		.python-version
2768-6698-27-4-112.pdf		2768-6698-27-4-112.pdf
GFlow_fragmenting.ipynb		GFlow_fragmenting.ipynb
Literature Review template.docx		Literature Review template.docx
MIC_predictor.ipynb		MIC_predictor.ipynb
McKenna_Buckley_Thesis_Final_Submission_July.pdf		McKenna_Buckley_Thesis_Final_Submission_July.pdf
Oxazolidinone.xlsx		Oxazolidinone.xlsx
With_SA.unknown		With_SA.unknown
Without_SA.unknown		Without_SA.unknown
big_data.xlsx		big_data.xlsx
big_fragments.csv		big_fragments.csv
checkpoint_100epochs_pic50.pth		checkpoint_100epochs_pic50.pth
chemprop_mainmemory.ipynb		chemprop_mainmemory.ipynb
chemprop_model_pca.pt		chemprop_model_pca.pt
chemprop_predictions.csv		chemprop_predictions.csv
chemprop_predictor_single.ipynb		chemprop_predictor_single.ipynb
chempropdemo.ipynb		chempropdemo.ipynb
convert_chemprop_v1_to_v2.ipynb		convert_chemprop_v1_to_v2.ipynb
converted_chemprop_model.ckpt		converted_chemprop_model.ckpt
get_req.py		get_req.py
gflow_all_req.txt		gflow_all_req.txt
glow_v3.ipynb		glow_v3.ipynb
glow_v4.ipynb		glow_v4.ipynb
i349804v1n1_1751_i349804-03-PT7.2.2.pka		i349804v1n1_1751_i349804-03-PT7.2.2.pka
input.csv		input.csv
jashvd.cpp		jashvd.cpp
model2pic50_sascore_bengio_qed_frags_dict.pkl		model2pic50_sascore_bengio_qed_frags_dict.pkl
model_state_100epochs_pic50.pth		model_state_100epochs_pic50.pth
model_training.py		model_training.py
pic50_sascore_bengio_frags_dict.pkl		pic50_sascore_bengio_frags_dict.pkl
pic50_sascore_bengio_qed_frags_dict.pkl		pic50_sascore_bengio_qed_frags_dict.pkl
predictions.csv		predictions.csv
prelim_req.txt		prelim_req.txt
proxy_model_pic50.ipynb		proxy_model_pic50.ipynb
req.txt		req.txt
require1.txt		require1.txt
require2.txt		require2.txt
requirements2.txt		requirements2.txt
santus_sir_env_2		santus_sir_env_2
santus_sir_environment.yml		santus_sir_environment.yml
sdjb.ipynb		sdjb.ipynb
test_preds_reg.csv		test_preds_reg.csv
tox.ini		tox.ini