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Latest version: v0.0.10

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0.0.10

Release includes several additions in functionality and a couple typo/bug fixes

New functionality:
- Ability to label ligType as "haptic" or "sandwich" instead of just "sandwich"
- User-level control of CREST command line options from input "parameters" dictionary
- Handling of non-metal (e.g. Po, As, Sb ...) treatment as metal centers

Bug Fixes/Typos:
- More documentation to Debugging_Guide.ipynb clarifying n_symmetries vs. n_conformers and fix previous incorrect statements.
- Add "benzene" to io_ptable.ligands_dict and fix benzene SMILES typos.

0.0.9

Remove sqlalchemy dependencies that were causing issues.

0.0.8

Add options for forcefield pre-optimization of built complexes. Turned on by adding - 'ff_preopt':True - to the input dictionary parameters.

This option reduces the accuracy of the Generated structures slightly, but encourages the rapid generation of conformers for molecules where long-chain alkyl groups can tend to overlap with each other. For example, molecules with tert-butyl tailing groups.

0.0.7

Release for publication (DOI) in addition to adding features for building non-metal center complexes (e.g. Po/Se/P) as a center.

0.0.6

Updated visualization routines. Bug fix 2d->3d building.

0.0.5

Fix bug in pypi installation not copying over datafiles needed for construction.

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