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Releases: alejandrosantanabonilla/pysoftk

New Docs, polymer analysis

05 Jun 13:46
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In this new release we have added a new set of tools for analysing polymers. Also, enhanced capabilities of the Patterned function to produce very long chains of polymers (mainly peptides kind of). Addition of pybel force field implementations and conformations. New and extended documentation for all functions.

What's Changed

Full Changelog: v.0.6.0...v.1.0.1

New ring function

14 Feb 10:00
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A new ring function has been developed.
Linear polymer has the option to print the place-holder without being replaced by a Hydrogen.
Enhanced force field modularity.
Enhanced testing checking for smiles reducing the I/O impact.

Full Changelog: v0.5.0...v.0.6.0

Openbabel integration

27 Jun 09:12
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Openbabel has been integrated into PySoftK offering the following new functions:

  1. New functions to check bonds for an user-provided file employing perceive_bonds and connecting_dots.
  2. New FF through a wrap with openbabel.
  3. All openbabel formats are available, widening and easing the format conversion process.