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Enable ligand SDF output from `boltz predict`

Open weitse-hsu opened this issue 11 months ago • 0 comments

Hi, This PR adds support to optionally output ligand-only SDF files when running boltz predict, which is enabled by the flag --ligand_sdf. Separate SDF files will be generated if there are multiple ligands. The file names of the output SDF files follow the pattern {record_id}_model_{rank}_ligand_{chain_id}.sdf. Existing behavior should be unchanged if the flag is not used.

weitse-hsu avatar May 17 '25 00:05 weitse-hsu