Commit fcb77967 authored by Jennifer Wei's avatar Jennifer Wei
Browse files

edits to inference documentation and script for parameters

parent f561cec0
...@@ -42,7 +42,7 @@ $ bash scripts/download_openfold_params.sh $PARAMS_DIR ...@@ -42,7 +42,7 @@ $ bash scripts/download_openfold_params.sh $PARAMS_DIR
We recommend selecting `openfold/resources` as the params directory as this is the default directory used by the `run_pretrained_openfold.py` to locate parameters. We recommend selecting `openfold/resources` as the params directory as this is the default directory used by the `run_pretrained_openfold.py` to locate parameters.
If you choose to use a different directory, you may make a symlink to the `openfold/resources` directory, or specify an alternate parameter path with the command line argument `--jax_path` for AlphaFold parameters or `--openfold_checkpoint_path` for OpenFold parameters. If you choose to use a different directory, you may make a symlink to the `openfold/resources` directory, or specify an alternate parameter path with the command line argument `--jax_param_path` for AlphaFold parameters or `--openfold_checkpoint_path` for OpenFold parameters.
### Model Inference ### Model Inference
......
...@@ -72,8 +72,7 @@ python3 run_pretrained_openfold.py \ ...@@ -72,8 +72,7 @@ python3 run_pretrained_openfold.py \
--output_dir ./ --output_dir ./
``` ```
Note that template searching in the multimer pipeline **Notes:**
uses HMMSearch with the PDB SeqRes database, replacing HHSearch and PDB70 used in the monomer pipeline. - Template searching in the multimer pipeline uses HMMSearch with the PDB SeqRes database, replacing HHSearch and PDB70 used in the monomer pipeline.
- As with monomer inference, if you've already computed alignments for the query, you can use the `--use_precomputed_alignments` option.
As with monomer inference, if you've already computed alignments for the query, you can use - At this time, only AlphaFold parameter weights are available for multimer mode.
the `--use_precomputed_alignments` option. \ No newline at end of file
\ No newline at end of file
...@@ -273,6 +273,11 @@ def main(args): ...@@ -273,6 +273,11 @@ def main(args):
seq_sort_fn = lambda target: sum([len(s) for s in target[1]]) seq_sort_fn = lambda target: sum([len(s) for s in target[1]])
sorted_targets = sorted(zip(tag_list, seq_list), key=seq_sort_fn) sorted_targets = sorted(zip(tag_list, seq_list), key=seq_sort_fn)
feature_dicts = {} feature_dicts = {}
if is_multimer and args.openfold_checkpoint_path:
raise ValueError(
'`openfold_checkpoint_path` was specified, but no OpenFold checkpoints are available for multimer mode')
model_generator = load_models_from_command_line( model_generator = load_models_from_command_line(
config, config,
args.model_device, args.model_device,
......
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