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Enhancement to rDock docking #35

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tdudgeon opened this issue Nov 27, 2019 · 0 comments

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tdudgeon commented Nov 27, 2019

incorporate active site generation and avoid need to upload zip file (inputs would be receptor mol2 file, reference ligand as molfile and ligands to be docked as SDF)
allow to filter poses based or score relative to reference ligand

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          #35 initial rdock enhancements

bde7a0f

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