add name column

pdbbind_complexes.py

@@ -12,7 +12,7 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-"""TODO: A dataset of protein sequences, ligand SMILES, binding affinities and contacts."""
+"""TODO: A dataset of protein sequences, ligand SMILES, and complex coordinates."""
 
 import huggingface_hub
 import os
@@ -55,7 +55,7 @@ _URLs = {name: _URL+_file_names[name] for name in _file_names}
 
 # TODO: Name of the dataset usually match the script name with CamelCase instead of snake_case
 class ProteinLigandContacts(datasets.ArrowBasedBuilder):
-    """List of protein sequences, ligand SMILES, binding affinities and contacts."""
+    """List of protein sequences, ligand SMILES, and complex contacts."""
 
     VERSION = datasets.Version("1.0.0")
 
@@ -73,6 +73,7 @@ class ProteinLigandContacts(datasets.ArrowBasedBuilder):
         #else:  # This is an example to show how to have different features for "first_domain" and "second_domain"
         features = datasets.Features(
             {
+                "name": datasets.Value("string"),
                 "seq": datasets.Value("string"),
                 "smiles": datasets.Value("string"),
                 "ligand_xyz": datasets.Sequence(datasets.Sequence(datasets.Value('float32'))),