Comments (1)
FPSim2 is not supporting substructure search by SMARTS patterns. You may find useful the RDKit SubstructuLibrary
https://www.rdkit.org/docs/source/rdkit.Chem.rdSubstructLibrary.html
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Related Issues (20)
- Ochiai/Cosine similarity HOT 1
- Feature: create_db_file() should also accept iterables of RDKitMol objects HOT 3
- PyTables pip install with python 3.11 fails on macOS M1
- References for substructure search methodology HOT 1
- Create FP database using multi-threads (parallel)
- Faced an Error while running with n_workers=70 HOT 1
- Tversky similarity HOT 3
- Problem while creating db file for MACCSKeys HOT 3
- NVRTCError HOT 2
- FPSim only supports integer ids for molecules HOT 2
- How to cite. HOT 2
- Import Error HOT 2
- FPSim2Cuda.py - "list index out of range" HOT 3
- Similarity Search with Bitvector rather than SMILES as Query? HOT 3
- Stereochemistry (tetrahedral, double-bond) options? HOT 4
- similarity matrix id don't match smi ids. HOT 1
- Conda cant f HOT 1
- Backwards incompatibility with SQLAlchemy <2.0 HOT 1
- FPSim2CudaEngine TypeError: missing positional argument: 'pg_schema' HOT 1
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