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fixes mcneilco/acas#728 empty mol files should be considered the same… #201

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merged 2 commits into from
Feb 6, 2021
Merged

fixes mcneilco/acas#728 empty mol files should be considered the same… #201

merged 2 commits into from
Feb 6, 2021

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brianbolt
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… structure

bffrost
bffrost approved these changes Jan 30, 2021
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Seems a little hacky but I'm OK with it since it seems to fix a specific use case and I can't think of a broken use case. Theoretically seems like there could be distinct "structures" with query atoms but can't think of an actual use case for that.

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I removed the hackyness by using chemaxons "isEmpty" method and writing a similar method for indigo by checking if a structure has any atoms, bonds or s groups to determine if it is empty or not. I also changed any use of mol weight being 0.0 to use the new "isEmpty" method

bffrost
bffrost approved these changes Feb 1, 2021
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LGTM

@brianbolt brianbolt merged commit dfeefba into release/1.13.4 Feb 6, 2021
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