Comments (3)
kexinhuang12345
commented on May 17, 2024
Hi this is some warning by RDKit, you can just ignore them.
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kexinhuang12345
commented on May 17, 2024
Also, for the molecule not found error, some smiles do not work in RDKit, so we just make them all zeros
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hima111997
commented on May 17, 2024
would not converting them to zeros affect the aggregated results (using default aggregation)?
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Related Issues (20)
- Binding scores HOT 2
- Error when using DGL_GCN to run DTI model HOT 3
- Cannot running GNN+Transformer model HOT 3
- package nbconvert-core-7.2.1-pyhd8ed1ab_0 requires jinja2 >=3.0, but none of the providers can be installed - package nbclient-0.7.0-pyhd8ed1ab_0 requires jupyter_client >=6.1.5, but none of the providers can be installed - nothing provides importlib-metadata >=4.7.0,<4.7.1.0a0 needed by importlib_metadata-4.7.0-hd8ed1ab_0 - package libsqlite-3.39.4-h753d276_0 requires libzlib >=1.2.12,<1.3.0a0, but none of the providers can be installed HOT 1
- Possible typo in the initialization of the MPNN encoder HOT 1
- Error Message when Using Custom Data
- Question about data format for prediciton HOT 1
- The GNN model does not work properly HOT 3
- Error while downloading BindingDB HOT 1
- DGL_GCN-Transformer cannot work. HOT 1
- Accuracy of BindingDB pre-trained models HOT 1
- Query Regarding MPNN Drug Encoder HOT 3
- BindingDB: Amino acid sequences and y_pred values HOT 2
- Query Regarding y_pred values
- running on GPU HOT 1
- Dataset - def process_Binding_DB - extra space on "BindingDB Target Chain Sequence"
- Install ERROR: Could not find a version that satisfies the requirement rdkit (from descriptastorus) HOT 1
- validation curve plot
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