API Reference¶

Bindings to Jess, a 3D template matching software.

References

Barker, J. A., & Thornton, J. M. (2003). &An algorithm for constraint-based structural template matching: application to 3D templates with statistical analysis*. Bioinformatics (Oxford, England), 19(13), 1644–1649. doi:10.1093/bioinformatics/btg226.
Wallace, A. C., Borkakoti, N., & Thornton, J. M. (1997). TESS: a geometric hashing algorithm for deriving 3D coordinate templates for searching structural databases. Application to enzyme active sites. Protein science : a publication of the Protein Society, 6(11), 2308–2323. doi:10.1002/pro.5560061104.

Molecule¶

`pyjess.Atom`	A single atom in a molecule.
`pyjess.Molecule`	A molecule structure, as a sequence of `Atom` objects.

`pyjess.TemplateAtom`	A single template atom.
`pyjess.Template`	A template, as a sequence of `TemplateAtom` objects.

`pyjess.Query`	A query over templates with a given molecule.
`pyjess.Hit`	A hit identified between a query molecule and a target template.
`pyjess.Jess`	A handle to run Jess over a list of templates.