API Reference

Classes

Core classes

Builder: Build a molecule atom by atom on a tetrahedral grid.

Builder Methods

Methods for the Builder class

Builder.slot_direction(): Get the unit direction of a slot of an atom.
Builder.open_slots(): List the empty slots of an atom.
Builder.add(): Add an atom.
Builder.add_hydrogens(): Fill atoms up to their default valence (see VALENCES) with hydrogens.
Builder.geometry(): Get the geometry.
Builder.umbrella_image(): Add the mirror image of a branch, e.g. to draw an umbrella inversion.

Functions

Public functions

orient(): Rotate a geometry by hand in the browser and get the rotation.
render(): Render a geometry as an SVG, looking down the z axis (x right, y up).
tetrahedral_basis(): Get the four bond directions of a tetrahedral grid.
draw.orient_page(): Make the web page for orienting a geometry in the browser.
draw.serve_orient_page(): Serve the orientation page from a local server, in a background thread.

Constants

Module-level constants and data

VALENCES: Default number of bonds to each element, used by Builder.add_hydrogens.
STYLE: House style: flat atoms with black bonds, drawn as oriented (no auto-rotation).
TETRAHEDRAL_ANGLE: The ideal tetrahedral angle, arccos(-1/3) (about 109.47 degrees), in radians.
XH_LENGTH: Ideal bond length to hydrogen, in Angstroms.
XY_LENGTH: Ideal bond length between heavy atoms, in Angstroms.

Other

Additional exports

grid: The tetrahedral grid: ideal bond directions, angles, and lengths.