https://github.com/bytedance/pxmeter - pxmeter 0.1.4

Improvement For Ligands/Glycans covalently bonded to a Polymer, during Chain Permutation, coordinate exchange is only allowed between chains linked to residues with the same Entity and same residue ID.

- Python
Published by cloverzizi 9 months ago

https://github.com/bytedance/pxmeter - pxmeter 0.1.3

New Feature: Introduced a complex-level clash metric calculation. This feature displays the number of clashing atoms present in the model CIF.

Bug Fixes: Fixed an issue where the model_struct.uni_chain_id might have been incorrect after mapping for ligands composed of multiple CCD codes (such as Glycans).

- Python
Published by cloverzizi 9 months ago

https://github.com/bytedance/pxmeter - pxmeter 0.1.2

Optimization:

The preprocessing of the CCD files was improved to optimize memory usage during multi-process batch evaluations through the PXMeter Python API.

- Python
Published by cloverzizi 10 months ago

https://github.com/bytedance/pxmeter - pxmeter 0.1.1

The speed of traversing isomorphic subgraphs during Atom Permutation has been optimized, preventing out-of-memory in some cases.

- Python
Published by cloverzizi 10 months ago

https://github.com/bytedance/pxmeter - pxmeter 0.1.0

The initial release of PXMeter.

- Python
Published by cloverzizi 11 months ago