tkramer-motion

Enable Dropout in inference

1

Hello, I am trying to enable dropout during inference of the multimer model. This is enabled here for AlpaFold - https://github.com/bjornwallner/alphafoldv2.2.0/blob/9f76c2adf55403fd80b9079052716857d77a0396/alphafold/model/model.py#L80. Can you provide a pointer on how to enable...

[Issue]: unsupported libcall legalization

4

### Problem Description I am getting a unsupported libcall legalization error when trying to compile a hip file. ``` fatal error: error in backend: unsupported libcall legalization clang++: error: clang...

Is it possible to score sequences that have been pre-aligned? Something like ```seqan3::align_cfg::method_in_place{} | seqan3::align_cfg::scoring_scheme{seqan3::hamming_scoring_scheme{}}```

Virtual Screening

3

Is there an optimization that could be done to speed up folding a series of ligands against the same protein sequence? Can the protein features be cached to increase the...

Uses pyscf to compute RESP charges as an alternative to OpenEye's AM1BCC