Releases: alejandrosantanabonilla/pysoftk
Releases · alejandrosantanabonilla/pysoftk
New Docs, polymer analysis
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
- new analysis review by @alejandrosantanabonilla in #6
- New analysis by @alejandrosantanabonilla in #7
Full Changelog: v.0.6.0...v.1.0.1
New ring function
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
Openbabel has been integrated into PySoftK offering the following new functions:
- New functions to check bonds for an user-provided file employing perceive_bonds and connecting_dots.
- New FF through a wrap with openbabel.
- All openbabel formats are available, widening and easing the format conversion process.