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Representations and operations on collections of coordinates crop up in a handful of places in polymerist, often with significant overlap. It is intended to pull out and reduce redundant facility where possible, and to make coordinate operations as dependency-agnostic and class-agnostic as possible, ideally operating on (as close to) pure numpy array as possible. Namely, the following changes are proposed:
Make conformer-specific coordinate operations agnostic of molecular format
Move functionality from rdcoords outside of rdutils (perhaps a "conformers" toplevel? subpackage?)
Rewrite OpenFF Molecule-based topology_from_molecule_onto_lattice() based on this, specifically in a way that does NOT depend on conversion to-and-from RDKit (acts directly on Conformer)
The text was updated successfully, but these errors were encountered:
Representations and operations on collections of coordinates crop up in a handful of places in polymerist, often with significant overlap. It is intended to pull out and reduce redundant facility where possible, and to make coordinate operations as dependency-agnostic and class-agnostic as possible, ideally operating on (as close to) pure numpy array as possible. Namely, the following changes are proposed:
The text was updated successfully, but these errors were encountered: