If too many conformers are generated during sidechain, split conformer array into two sections and score them separately
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Description of the Change
If too many conformers are generated during sample_sidechain(), split conformer array into two sections and score them separately. Concatenate after scoring both sections. This allows us to sample >15000 conformers without overloading QP.
This is a temporary fix. Ideally, we want to reduce sampling as the time sampling is getting increasingly high for these residues. However, we believe we can do that more effectively with attention based sampling and so are leaving this patch in here for now.
If too many conformers are generated during sidechain, split conformer array into two sections and score them separately
Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'
Description of the Change
If too many conformers are generated during sample_sidechain(), split conformer array into two sections and score them separately. Concatenate after scoring both sections. This allows us to sample >15000 conformers without overloading QP.
This is a temporary fix. Ideally, we want to reduce sampling as the time sampling is getting increasingly high for these residues. However, we believe we can do that more effectively with attention based sampling and so are leaving this patch in here for now.
Release Notes
Split QP during sample_sidechain() in qfit.py