CDK Web Services
You can access individual services via PHP clients
here. If there are
algorithms or features you'd like to see or if you find bugs, go to the Sourceforge
page and submit a feature request or bug report.
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Molecular Similarity
Returns the Tanimoto similarity between two SMILES strings.
(Usage)- Pair wise similarity
- Similarity matrix
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Molecular Descriptors
(Usage)- Arbitrary descriptors (evaluates topological, geometrical, constitutional, electronic, or hybrid descriptors from SMILES)
- TPSA (Topological Polar Surface Area from SMILES)
- XLogP (from SMILES)
- Surface area (numerical surface area from an SDF file)
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Structure Diagrams
Gets the 2D structure diagram of a SMILES string.
(Usage) -
Utility Methods
(Usage)- Molecular weight (from SMILES)
- Molecular formulae (text or HTML from SMILES)
- Fingerprints (string or vector from SMILES)
- PDB (from SDF or merge 2 PDBs)