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chore: round embedding/plddt/pae to 3 decimals in sidecar JSON, bump … Docker #14: Commit ea339e3 pushed by gstracquadanio
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feat: biotite FASTA IO, control-byte sanitisation, optional embedding Docker #13: Commit 6bbb035 pushed by gstracquadanio
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perf: use AMBER99SB + OBC (native GBSAOBCForce) for relaxation Docker #12: Commit 4249a11 pushed by gstracquadanio
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feat: FASPR sidechain packing and ff14SB/GBn2 relaxation Docker #11: Commit 10817c2 pushed by gstracquadanio
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perf: minimise memory footprint during prediction and relaxation Docker #10: Commit 1da8a18 pushed by gstracquadanio
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fix: optimised openmm loading and s-s bond detection Docker #9: Commit 207b561 pushed by gstracquadanio
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new: added propka based protonation Docker #8: Commit c452381 pushed by gstracquadanio
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new: optimised openmm minimisation call Docker #7: Commit 57b3cb9 pushed by gstracquadanio
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4m 41s
new: added sidecar with PAE, pLDDT, embedding, energy Docker #6: Commit 3afed1b pushed by gstracquadanio
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12m 52s
fix: prediction and relaxation now happens sequentially Docker #5: Commit ccc7b12 pushed by gstracquadanio
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fix: HF parallelism and logging Docker #4: Commit ce663e7 pushed by gstracquadanio
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new: using amber99sb like AF2 Docker #3: Commit a65515d pushed by gstracquadanio
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new: parallel energy optimisation over multiple gpus Docker #2: Commit c06c483 pushed by gstracquadanio
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Graph Update: uv in /. #1376190132 Dependency Graph #1: by dependabot Bot
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new: initial commit Docker #1: Commit cfff390 pushed by gstracquadanio
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