Molgrid

Latest version: v0.5.3

Safety actively analyzes 613705 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 1 of 2

0.5.3

Minor build and API improvements.

0.5.2

Expose CoordCache in python interface to make it easier to efficiently read molecular data without using types files.

Minor fixes for modern compilers.

0.5.1

Minor tweaks from 0.5 (which provided grid interp support) for better handling of multiple devices and better documentation/error messages.

0.2.1

Bug fixes

0.2.0

Implementation of higher order gradients (can backpropagate through the gradient calculation of the Coords2Grid pytorch layer). Introduce notion of epochs, including support for iterating an epoch at a time rather than continuously. Fixed bug with duplicate_poses. Support for truncated gradient representation.

0.1.3

Documentation improvements and bug fix for using molcaches with custom typers.

Page 1 of 2

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.