Molsystem

Latest version: v2025.3.4

Safety actively analyzes 711993 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 1 of 6

2025.3.4

* Generalized the alignment/RMSD code to make it easier to do berofe and after
comparisons in optimizations and similar applications.
* Fixed a bug in the handling of spacegroup names. The full inetrnational symbols
with added setting information were not properly recognized.

2025.2.23

* Fixed bug in isomeric SMILES and generally improved the handling of SMILES using
RDKit.
* Improved error checking for types when saving properties to the database.
* Added control of properties when going to/from RDKit and OpenBabel.

2025.1.14

* JSON properties were read as strings, not as JSON objects. This is fixed.

2025.1.3

* The full precision coordinates are added as a property to the SDF file. If the
full-precision coordinates are aavailable they are used when reading the SDF file.

2024.12.14

* This release ensures that types of properties are correctly handled when reading
SDF files.

2024.12.14 -- Bugfix: more issues with property handling.
* The types of properties were not kept when using Open Babel or RDKit, so when
properties were reread from an SDF file the JSON properties were converted into
strings, causing various errors. This is fixed.

2024.12.11

* Transferring properties to the Open Babel and RDKit molecules was incorrect after
recent changes to the handling of properties. This fixes the problem, and now SDF
files have the properties correctly.

2024.12.7 -- Significant internal enhancement to property handling.
* An internal change, allowing listing and getting properties with wildcards,
working with multiple values at once. This is a significant change, but should
not affect the user interface. Also consolidated the property handling code for
configurations vs systems.

Page 1 of 6

© 2025 Safety CLI Cybersecurity Inc. All Rights Reserved.