Add CLI option to set colabfold server url (#199)

* Add CLI option to set colabfold server * Update README.md Co-authored-by: Jack Dent <[email protected]> * Update chai_lab/chai1.py Co-authored-by: Jack Dent <[email protected]> * Update chai_lab/chai1.py Co-authored-by: Jack Dent <[email protected]> * Update chai_lab/data/dataset/msas/colabfold.py Co-authored-by: Jack Dent <[email protected]> * Update chai_lab/data/dataset/msas/colabfold.py Co-authored-by: Jack Dent <[email protected]> * Update README.md Co-authored-by: Jack Dent <[email protected]> --------- Co-authored-by: Jack Dent <[email protected]>
chaidiscovery · Dec 2, 2024 · 8f49f99 · 8f49f99
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diff --git a/README.md b/README.md
@@ -37,6 +37,12 @@ For example, to run the model with MSAs (which we recommend for improved perform
 chai fold --use-msa-server input.fasta output_folder
 ```
 
+If you are hosting your own ColabFold server, additionally pass the `--msa-server` flag with your server:
+
+```shell
+chai fold --use-msa-server --msa-server-url "https://api.internalcolabserver.com" input.fasta output_folder
+```
+
 ### Programmatic inference
 
 The main entrypoint into the Chai-1 folding code is through the `chai_lab.chai1.run_inference` function. The following script demonstrates how to programmatically provide inputs to the model, and obtain a list of PDB files for downstream analysis:
@@ -71,7 +77,7 @@ CHAI_DOWNLOADS_DIR=/tmp/downloads python ./examples/predict_structure.py
 
 Chai-1 supports MSAs provided as an `aligned.pqt` file. This file format is similar to an `a3m` file, but has additional columns that provide metadata like the source database and sequence pairing keys. We provide code to convert `a3m` files to `aligned.pqt` files. For more information on how to provide MSAs to Chai-1, see [this documentation](examples/msas/README.md).
 
-For user convenience, we also support automatic MSA generation via the ColabFold [MMseqs2](https://github.com/soedinglab/MMseqs2) server via the `--msa-server` flag. As detailed in the ColabFold [repository](https://github.com/sokrypton/ColabFold), please keep in mind that this is a shared resource. Note that the results reported in our preprint and the webserver use a different MSA search strategy than MMseqs2, though we expect results to be broadly similar.
+For user convenience, we also support automatic MSA generation via the ColabFold [MMseqs2](https://github.com/soedinglab/MMseqs2) server via the `--use-msa-server` flag. As detailed in the ColabFold [repository](https://github.com/sokrypton/ColabFold), please keep in mind that this is a shared resource. Note that the results reported in our preprint and the webserver use a different MSA search strategy than MMseqs2, though we expect results to be broadly similar.
 
 </p>
 </details>

diff --git a/chai_lab/chai1.py b/chai_lab/chai1.py
@@ -270,7 +270,8 @@ def run_inference(
     *,
     output_dir: Path,
     use_esm_embeddings: bool = True,
-    msa_server: bool = False,
+    use_msa_server: bool = False,
+    msa_server_url: str = "https://api.colabfold.com",
     msa_directory: Path | None = None,
     constraint_path: Path | None = None,
     # expose some params for easy tweaking
@@ -285,7 +286,7 @@ def run_inference(
         ), f"Output directory {output_dir} is not empty."
     torch_device = torch.device(device if device is not None else "cuda:0")
     assert not (
-        msa_server and msa_directory
+        use_msa_server and msa_directory
     ), "Cannot specify both MSA server and directory"
 
     # Prepare inputs
@@ -311,15 +312,19 @@ def run_inference(
     raise_if_too_many_tokens(n_actual_tokens)
 
     # Generated and/or load MSAs
-    if msa_server:
+    if use_msa_server:
         protein_sequences = [
             chain.entity_data.sequence
             for chain in chains
             if chain.entity_data.entity_type == EntityType.PROTEIN
         ]
         msa_dir = output_dir / "msas"
         msa_dir.mkdir(parents=True, exist_ok=False)
-        generate_colabfold_msas(protein_seqs=protein_sequences, msa_dir=msa_dir)
+        generate_colabfold_msas(
+            protein_seqs=protein_sequences,
+            msa_dir=msa_dir,
+            msa_server_url=msa_server_url,
+        )
         msa_context, msa_profile_context = get_msa_contexts(
             chains, msa_directory=msa_dir
         )

diff --git a/chai_lab/data/dataset/msas/colabfold.py b/chai_lab/data/dataset/msas/colabfold.py
@@ -341,7 +341,11 @@ def download(ID, path):
     return (a3m_lines, template_paths) if use_templates else a3m_lines
 
 
-def generate_colabfold_msas(protein_seqs: list[str], msa_dir: Path):
+def generate_colabfold_msas(
+    protein_seqs: list[str],
+    msa_dir: Path,
+    msa_server_url: str,
+):
     """
     Generate MSAs using the ColabFold (https://github.com/sokrypton/ColabFold)
     server.
@@ -374,6 +378,7 @@ def generate_colabfold_msas(protein_seqs: list[str], msa_dir: Path):
             mmseqs_dir,
             # N.B. we can set this to False to disable pairing
             use_pairing=len(protein_seqs) > 1,
+            host_url=msa_server_url,
             user_agent="chai-lab/0.4.0 [email protected]",
         )
         assert isinstance(msas, list)

diff --git a/examples/msas/predict_with_msas.py b/examples/msas/predict_with_msas.py
@@ -36,7 +36,7 @@
     # See example .aligned.pqt files in this directory
     msa_directory=Path(__file__).parent,
     # Exclusive with msa_directory; can be used for MMseqs2 server MSA generation
-    msa_server=False,
+    use_msa_server=False,
 )
 cif_paths = candidates.cif_paths
 scores = [rd.aggregate_score for rd in candidates.ranking_data]