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gnina
/
libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
https://gnina.github.io/libmolgrid/
Apache License 2.0
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Updated MolDataset
#121
Closed
drewnutt
closed
4 months ago
drewnutt
commented
4 months ago
Cleaned up the getitem and collatefn to no longer include forloops
Now returns the number of atoms in the coordinates (not backwards compatible)
Added the ability to randomly rotate and translate the retrieved example