What's Changed

Addition of parallelization functionality for xTB and evaluation pipelines

• Add context wrapper for parallelizing third party software that automatically use multiprocessing
  • Enables parallelizing xTB workflows (e.g., conformer generation)
  • Enables parallelization over evaluation pipelines
• Refactor evaluations module (backwards compatible)
• Add more drawing tools

From PR #6

Full Changelog: v1.0.0...v1.1.0

What's Changed

• Updated the scoring functions and alignment functions to handle batching properly and reduce memory overhead for Torch implementations
• Bug fixes for pharmacophore scoring (vector normalization, scoring with only extended points). The former will cause changes the outputs compared to v0.1.0 and thus if you are trying to reproduce results from the ShEPhERD publication, please use v0.1.0.
• Added Jax implementation for pharmacophore scoring and alignment
• Added more comprehensive test suite for scoring and alignment

Full Changelog: Publication...v1.0.0

This release contains the code that was used at the time of evaluation and publication for ShEPhERD.