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#nearest-neighbors-search #neighborhood #chemistry #algorithm #oct-tree #neighboring

gchemol-neighbors

Neighborhood search for chemistry

by Wenping Guo

2 releases

0.1.3 May 21, 2023
0.1.2 Jan 17, 2023
0.1.1 Feb 19, 2022
0.1.0 Mar 10, 2020
0.0.7 Feb 18, 2020

#4 in #neighborhood

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127 downloads per month
Used in 16 crates (via gchemol-core)

GPL-3.0 license

155KB
293 lines

Neighboring atoms search for chemistry.

Features

  • backended by octree algorithm.
  • supports periodic system.

Benchmarks

img

  • test system: Zeolite CLO, containing 4704 atoms.

References

Footnotes

https://github.com/ybyygu/rust-octree

Dependencies

~13–27MB
~368K SLoC