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14 lines
582 B
Plaintext
14 lines
582 B
Plaintext
The CDK is an open-source Java software for cheminformatics and bioinformatics.
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Key Features:
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* Molecule and reaction valence bond representation.
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* Read and write file formats: SMILES, SDF, InChI, Mol2, CML, and others.
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* Efficient molecule processing algorithms: Ring Finding, Kekulisation, Aromaticity.
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* Coordinate generation and rendering.
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* Canonical identifiers for fast exact searching.
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* Substructure and SMARTS pattern searching.
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* ECFP, Daylight, MACCS, and other fingerprint methods for similarity searching.
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* QSAR descriptor calculations
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WWW: https://cdk.github.io/
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