boltz-vsynthes 0.1.5__tar.gz → 0.1.6__tar.gz

{boltz_vsynthes-0.1.5/src/boltz_vsynthes.egg-info → boltz_vsynthes-0.1.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 0.1.5
+Version: 0.1.6
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-0.1.5 → boltz_vsynthes-0.1.6}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "boltz-vsynthes"
-version = "0.1.5"
+version = "0.1.6"
 requires-python = ">=3.10,<3.13"
 description = "Boltz for VSYNTHES"
 readme = "README.md"
@@ -41,7 +41,6 @@ dependencies = [
 boltz = "boltz.main:cli"
 boltz-split-sdf = "boltz.utils.sdf_splitter:main"
 boltz-generate-yaml = "boltz.utils.yaml_generator:main"
-boltz-sdf-to-pre-affinity = "boltz.utils.sdf_to_pre_affinity_npz:cli"
 
 [project.optional-dependencies]
 lint = ["ruff"]

{boltz_vsynthes-0.1.5 → boltz_vsynthes-0.1.6}/src/boltz/main.py

@@ -298,18 +298,17 @@ def check_inputs(data: Path) -> list[Path]:
     if data.is_dir():
         data: list[Path] = list(data.glob("*"))
 
-        # Filter out non .fasta or .yaml files, raise
-        # an error on directory and other file types
+        # Filter out non .fasta or .yaml files, skip directories and other file types
+        filtered_data = []
         for d in data:
             if d.is_dir():
-                msg = f"Found directory {d} instead of .fasta or .yaml."
-                raise RuntimeError(msg)
+                print(f"Warning: Skipping directory {d} - only .fasta or .yaml files are supported.")
+                continue
             if d.suffix not in (".fa", ".fas", ".fasta", ".yml", ".yaml"):
-                msg = (
-                    f"Unable to parse filetype {d.suffix}, "
-                    "please provide a .fasta or .yaml file."
-                )
-                raise RuntimeError(msg)
+                print(f"Warning: Skipping file {d} with unsupported extension {d.suffix} - only .fasta or .yaml files are supported.")
+                continue
+            filtered_data.append(d)
+        data = filtered_data
     else:
         data = [data]
 

{boltz_vsynthes-0.1.5 → boltz_vsynthes-0.1.6/src/boltz_vsynthes.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 0.1.5
+Version: 0.1.6
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown

{boltz_vsynthes-0.1.5 → boltz_vsynthes-0.1.6}/src/boltz_vsynthes.egg-info/SOURCES.txt

@@ -111,7 +111,6 @@ src/boltz/model/potentials/__init__.py
 src/boltz/model/potentials/potentials.py
 src/boltz/model/potentials/schedules.py
 src/boltz/utils/sdf_splitter.py
-src/boltz/utils/sdf_to_pre_affinity_npz.py
 src/boltz/utils/yaml_generator.py
 src/boltz_vsynthes.egg-info/PKG-INFO
 src/boltz_vsynthes.egg-info/SOURCES.txt

{boltz_vsynthes-0.1.5 → boltz_vsynthes-0.1.6}/src/boltz_vsynthes.egg-info/entry_points.txt

@@ -1,5 +1,4 @@
 [console_scripts]
 boltz = boltz.main:cli
 boltz-generate-yaml = boltz.utils.yaml_generator:main
-boltz-sdf-to-pre-affinity = boltz.utils.sdf_to_pre_affinity_npz:cli
 boltz-split-sdf = boltz.utils.sdf_splitter:main