PYTHON API
Python documentation
The reference pages below are compiled from python/docs with Sphinx and presented inside the COSMolKit documentation shell.
Installation
Install COSMolKit and verify the Python package.
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Quick Start
Build molecules and run the first core workflows.
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ConfSeq
Generate and inspect reproducible conformers.
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Molecule Values
Work with molecular graphs, stereochemistry, and coordinates.
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Batch Workflows
Process ordered molecule collections with scalar parity.
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Fingerprints
Compute source-backed molecular fingerprint vectors.
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Molecular Descriptors
Calculate descriptors and composition properties.
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Protein Structures
Read and inspect structural-biology values.
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File IO and Arrays
Use molecular file readers, writers, and NumPy arrays.
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API Reference
Browse the complete generated Python API reference.
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COSMolKit Docs
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