用于分子解释的三维嵌入图卷积网络（3DGCN）

[{"title":"（ 31 个子文件 23.13MB ） 用于分子解释的三维嵌入图卷积网络（3DGCN）","children":[{"title":"3DGCN-master","children":[{"title":"experiment","children":[{"title":"figure","children":[{"title":"scatter_plot.py <span style='color:#111;'> 7.94KB </span>","children":null,"spread":false},{"title":"heatmap.py <span style='color:#111;'> 6.37KB </span>","children":null,"spread":false},{"title":"Draw","children":[{"title":"MolDrawing.py <span style='color:#111;'> 26.21KB </span>","children":null,"spread":false},{"title":"__init__.py <span style='color:#111;'> 17.88KB </span>","children":null,"spread":false},{"title":"mplCanvas.py <span style='color:#111;'> 3.71KB </span>","children":null,"spread":false}],"spread":true},{"title":"rotational_invariance.py <span style='color:#111;'> 27.20KB </span>","children":null,"spread":false},{"title":"curve.py <span style='color:#111;'> 3.98KB </span>","children":null,"spread":false},{"title":"histogram.py <span style='color:#111;'> 922B </span>","children":null,"spread":false}],"spread":true},{"title":"3DGCN","children":[{"title":"delaney.py <span style='color:#111;'> 712B </span>","children":null,"spread":false},{"title":"bace.py <span style='color:#111;'> 733B </span>","children":null,"spread":false},{"title":"freesolv.py <span style='color:#111;'> 713B </span>","children":null,"spread":false},{"title":"hiv.py <span style='color:#111;'> 724B </span>","children":null,"spread":false},{"title":"bace_algn.py <span style='color:#111;'> 729B </span>","children":null,"spread":false}],"spread":true}],"spread":true},{"title":"data","children":[{"title":"freesolv.sdf <span style='color:#111;'> 1.31MB </span>","children":null,"spread":false},{"title":"bace_reg.sdf <span style='color:#111;'> 3.84MB </span>","children":null,"spread":false},{"title":"delaney.sdf <span style='color:#111;'> 1.31MB </span>","children":null,"spread":false},{"title":"bbbp.sdf <span style='color:#111;'> 7.74MB </span>","children":null,"spread":false},{"title":"tox21.sdf <span style='color:#111;'> 23.39MB </span>","children":null,"spread":false},{"title":"hiv.sdf <span style='color:#111;'> 87.45MB </span>","children":null,"spread":false},{"title":"bace_rotated.sdf <span style='color:#111;'> 5.86MB </span>","children":null,"spread":false},{"title":"bace_cla.sdf <span style='color:#111;'> 10.13MB </span>","children":null,"spread":false},{"title":"converter.py <span style='color:#111;'> 4.86KB </span>","children":null,"spread":false}],"spread":true},{"title":"model","children":[{"title":"loss.py <span style='color:#111;'> 519B </span>","children":null,"spread":false},{"title":"layer.py <span style='color:#111;'> 21.54KB </span>","children":null,"spread":false},{"title":"dataset.py <span style='color:#111;'> 16.86KB </span>","children":null,"spread":false},{"title":"trainer.py <span style='color:#111;'> 6.84KB </span>","children":null,"spread":false},{"title":"model.py <span style='color:#111;'> 2.68KB </span>","children":null,"spread":false},{"title":"callback.py <span style='color:#111;'> 1.79KB </span>","children":null,"spread":false}],"spread":true},{"title":"LICENSE <span style='color:#111;'> 1.05KB </span>","children":null,"spread":false},{"title":".gitignore <span style='color:#111;'> 2.60KB </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 993B </span>","children":null,"spread":false}],"spread":true}],"spread":true}]