PYTHON API
Python documentation
Explore Python guides, examples, and the complete COSMolKit API reference.
Search documentationQuick Start
Install COSMolKit, build molecules, and run the first core workflows.
Open section>
Molecule Values
Work with molecular graphs, stereochemistry, and coordinates.
Open section>
File IO and Arrays
Use molecular file readers, writers, and NumPy arrays.
Open section>
Batch Workflows
Process ordered molecule collections with scalar parity.
Open section>
Fingerprints
Compute source-backed molecular fingerprint vectors.
Open section>
Molecular Descriptors
Calculate descriptors and composition properties.
Open section>
Maximum Common Substructure
Find common molecular substructures.
Open section>
Reactions
Parse reaction templates and generate products.
Open section>
Force Fields
Evaluate and optimize molecules with MMFF and UFF force fields.
Open section>
Protein Structures
Read and inspect structural-biology values.
Open section>
API Reference
Browse the complete generated Python API reference.
Open section>
ConfSeq (Coming soon)
Coming soon.
Open section>