ndickson-nvidia

[Feature] Added exclude_self and output_batch to knn graph construction (Issues #4323 #4316)

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## Description * Added `exclude_self` and `output_batch` options to `knn_graph` and `segmented_knn_graph`, and their wrappers, `dgl.nn.KNNGraph` and `dgl.nn.SegmentedKNNGraph` for Issue #4316 * Updated out-of-date comments on `remove_edges` and `remove_self_loop`, since...

Missing dependency on dgl

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Installing via pip as specified in the README, i.e. `pip install dgllife` , there's no dependency on any dgl package, so without manually installing a dgl package, dgllife fails to...

## Changelogs - Reorder atoms in node-level and nodepair-level label data, when the same molecule appears in multiple tasks with different atom orders, to be consistent with the first task's...

Replacing core GraphMol data structures with RDMol

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This pull request is a draft primarily due to plans to break up RDMol.h and RDMol.cpp to make them less monolithic, and because there are also still some undebugged test...