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Releases: molssi-seamm/molsystem

Bugfix and improved symmetry handling

05 Nov 21:49
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  • Fixed bug with symmetry operators containing blanks, e.g. 'x, y, z' rather than 'x,y,z'
  • Added handling of symmetry when get properties of atoms
  • Added method to lower symmetry to P1/C1

Technical release due to change in dependency

31 Oct 00:06
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Merge pull request #69 from molssi-seamm/dev

Updating for changes in configparser.

Support for InChI improved, RMSD and PubChem added...

30 Oct 15:20
3ffdb39
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  • Adds support for aligning structures and calculating RMSD
  • Adds support for working directly with PubChem to get structures, IUPAC names, etc.
  • Improves support for InChI, working around issues in both OpenBabel and RDKit.
  • Added substantial new functionality for spacegroups and primitive cell handling, but still not complete.

Added support for velocities on atoms

06 Sep 00:08
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Merge pull request #67 from molssi-seamm/dev

Support for velocities on atoms

Support for spacegroup symmetry

30 Aug 21:33
56bff63
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Merge pull request #66 from molssi-seamm/dev

Supporting space group symmetry

Improved handling of properties

30 Jul 21:07
29d0da9
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  • Added ability to get lists of systems or configurations filtered by name
  • Improved handling of properties on just a system, not configuration
  • Added ability to filter properties retrieved
  • Improved handling of properties when creating OpenBabel OB_MOL object

Bugfix: error in QCSchema bonds; enhancement: RDKit

26 Jul 21:20
afaa651
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  • Fixed bug in the bond indices in QCSchema
  • Added ability to use RDKit for SMILES and InChI

Added support for creating structures from InChIKeys

18 Jul 19:34
de56caa
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Using PubChem to translate the InChIKey to InChI.

Added support for InChI and InChiKey notations.

18 Jul 18:27
a9e74d3
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Added support for InChI and InChiKey notations.

Added support for JSON in properties

10 Jul 17:12
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Add JSON properties, which allows storing vectors, matrices, etc. as properties, thought they are not searchable.