Exclude neighbours of the ref_index in DISE algorithm

theochem / Selector

Methods for selecting diverse (molecular) database.

https://selector.qcdevs.org

GNU General Public License v3.0

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Exclude neighbours of the ref_index in DISE algorithm #223

Open FarnazH opened 1 week ago

FarnazH commented 1 week ago

In DISE algorthim, the ref_index was not included as a selected sample, and its neighbors were not excluded. I believe this was not a desired feature, so this PR fixed that. Feel Free to let me know what you think.

FarnazH commented 1 week ago

@FanwangM and @marco-2023, the tests currently fail. If you agree with this change, I will update the tests. Just to let you know the OptiSim algorithm adds ref_index as its first selection; see https://github.com/theochem/Selector/blob/main/selector/methods/distance.py#L293

FanwangM commented 1 week ago

It looks good to me. Thanks for fixing this.