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Second this question; would be really cool if we had solid support for some of the qvina2/qvina-w/gpuvina implementations too along with stuff like haddock for

Second this question; would be really cool if we had solid support for some of the qvina2/qvina-w/gpuvina implementations too along with stuff like haddock for affinity-based protein-protein. P.S. putting this here since I can't edit prior comment; fails to build on mac. It looks like you may have local updated versions of dependency crates (bio_apis) not pushed to gh since I see things like missing `rcsb::load_validation_2fo_fc_cif`, `f32x8` (I assume this is SIMD?), derive(Debug) on ReqError, etc. even with your forked versions of the crates.

the__alchemist 1y ago
Good call; I just updated the dependencies, and removed the local patches on the latest Github. Should compile now on Mac/x86, but I can't test. Is the Mac in question ARM CPU? I ask because the `f32x8` missing you see shouldn't be affected by the local patches. I hard-coded SIMD for x86. The latest push attempts to gate SIMD so it will still compile on ARM, but I haven't tested it. Good call on the qvina2/qvina-w/gpuvina implementations!