polymerist.rdutils

Utilities for generating, labelling, editing, and transforming RDKit molecules and other RDKit objects

Submodules

• polymerist.rdutils.bonding
• polymerist.rdutils.chemlabel
• polymerist.rdutils.rdcoords
• polymerist.rdutils.rdgraphs
• polymerist.rdutils.rdkdraw
• polymerist.rdutils.rdprops
• polymerist.rdutils.reactions
• polymerist.rdutils.sanitization
• polymerist.rdutils.selection
• polymerist.rdutils.substructures

Functions

set_rdkdraw_size([dim, aspect])	Change image size and shape of RDKit Mol images
enable_substruct_highlights(→ None)	Turns on highlighting of found substructures when performing substructure matches
disable_substruct_highlights(→ None)	Turns off highlighting of found substructures when performing substructure matches
enable_kekulized_drawing(→ None)	Turns on automatic kekulization of aromatic bonds before drawing molecules in Jupyter Notebooks
disable_kekulized_drawing(→ None)	Turns off automatic kekulization of aromatic bonds before drawing molecules in Jupyter Notebooks

Package Contents

polymerist.rdutils.set_rdkdraw_size(dim: int = 300, aspect: float = 3 / 2)

Change image size and shape of RDKit Mol images

polymerist.rdutils.enable_substruct_highlights() → None

Turns on highlighting of found substructures when performing substructure matches

polymerist.rdutils.disable_substruct_highlights() → None

Turns off highlighting of found substructures when performing substructure matches

polymerist.rdutils.enable_kekulized_drawing() → None

Turns on automatic kekulization of aromatic bonds before drawing molecules in Jupyter Notebooks

polymerist.rdutils.disable_kekulized_drawing() → None

Turns off automatic kekulization of aromatic bonds before drawing molecules in Jupyter Notebooks