Core Cheminformatics 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.
CDK (Chemistry Development Kit)
Drug Likeness Returns the number of failures for Lipinski's Rule ofFive. A value of 0 would indicate that it is drug-like; increasing values
indicate that it is more nondrug-like. (Usage) Molecular Similarity Returns the Tanimoto similarity between two SMILES strings. (Usage)
- Pair wise similarity
- Similarity matrix
- 3D similarity
- Distance moments for use in 3D similarity calculations
- 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)
- Molecular weight (from SMILES)
- Molecular formulae (text or HTML from SMILES)
- Fingerprints (string or vector from SMILES)
- PDB (from SDF or merge 2 PDBs)
CML (Chemical Markup Language)
CMLRSSServer (Generates a CMLRSS feed of Chemical Markup Language data from input molecules in CML format)InChI (International Chemical Identifier)
InChIGoogle (Input an InChI and search Google) (Usage) InChiServer (Generates an InChI from various chemical structure file formats) (Usage)- getBasic: Gets an InChI basic depiction
- insert2CML: Inserts an InChI string to a CML molecule
- generateMasterEntry: Generates a master entry for a molecule which will be recorded in the InChI index database
Open Babel
Open Babel (Transform a chemical structure file format to another format; Current stable version 1.0.0 is used.) (Usage)Utility Services
Utility Methods (MW, Molecular formula, Fingerprints, PDB) (Usage)-
Web Clients: