Files

 master

/

paper

/

Copy path

Directory actions

More options

Directory actions

More options

Latest commit

 

History

History

 master

/

paper

/

Top

Folders and files

Name		Name	Last commit message	Last commit date
parent directory ..
00_OutoftheBox_Metablism_LMCL		00_OutoftheBox_Metablism_LMCL
01_OutoftheBox_Metablism_CYP450		01_OutoftheBox_Metablism_CYP450
02_OutofTheBox_benchmark_comparison_DMPNN		02_OutofTheBox_benchmark_comparison_DMPNN
03_OutoftheBox_benchmark_comparison_AttentiveFP		03_OutoftheBox_benchmark_comparison_AttentiveFP
04_OutoftheBox_KekuleScope_comparison		04_OutoftheBox_KekuleScope_comparison
05_solubility_prediction_model_interpretation		05_solubility_prediction_model_interpretation
06_speed_comparison		06_speed_comparison
07_BACE_HPs		07_BACE_HPs
07_Tox21_HPs		07_Tox21_HPs
08_Robustness		08_Robustness
09_batchsize_effect		09_batchsize_effect
10_FP_comparasion		10_FP_comparasion
11_draw_imgs		11_draw_imgs
html		html
images		images
00_variance_analysis.ipynb		00_variance_analysis.ipynb
01_generate_map.ipynb		01_generate_map.ipynb
02_aspirin_featurizer.ipynb		02_aspirin_featurizer.ipynb
03_rearrange_map.ipynb		03_rearrange_map.ipynb
04_compare_maps.ipynb		04_compare_maps.ipynb
README.md		README.md
descriptor.mp		descriptor.mp
fingerprint.mp		fingerprint.mp
View all files

README.md

The Generated Featurizer Objects [ You can also generated yourself-definded feature maps by using different feature types]:

• descriptor.mp
• fingerprint.mp

---

The relatived repos:

• deepchem: https://github.com/deepchem/deepchem
• chemprop: https://github.com/swansonk14/chemprop/tree/master/chemprop; graph-based
• AttentiveFP: https://github.com/OpenDrugAI/AttentiveFP/tree/master/code; graph-based
• kekelescope: https://github.com/isidroc/kekulescope; conv-based