Molsystem

Latest version: v2025.1.3

Safety actively analyzes 693883 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 5 of 6

2023.7.18.1

* Uses PubChem to translate the InChiKey to InChI.

2023.7.18

2023.7.9

* Added properties stored as JSON, which allows, vectors, tensors, etc.

2023.4.6

* Handle uncertainties in CIF files expressed as '(x)' at end of value.

2023.3.30

* Improved naming of molecule in QCSchema
* Added creation of configurations from QCSchema objects.

2023.2.13

2022.11.20 -- Added a method to copy a configuration.
Added a new method to the `system` class, `copy_configuration`, that creates a copy of
the configuration using the same atomset and bonset, but new coordinates and cell so
that any changes to coordinates and cell are not shared between the configurations. By
default it copies the current configuration.

Page 5 of 6

© 2025 Safety CLI Cybersecurity Inc. All Rights Reserved.