Release peleffy 1.6.0#187
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martimunicoy
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Mar 31, 2026
martimunicoy
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- Tag issue being addressed
- Add tests
- Update docstrings/documentation, if applicable
- Update changelog
- All tests successfully pass
Release of peleffy 1.5.2
…es when different bifuractions from branches appear. Now, the procedure is: 1. It detects the core. 2. Detects the different branches generated in the core. 3. Search for the different bifurcations inside each of the branches that come out the core, generated in rigid rings. 4. Create the rotamer groups, ordering them by their size. If a bifurcation in a branch is found, one group corresponds to the largest subbranch from the core, and the rotatable bonds left are distributed in different groups considering the ring where the bifurcation appears as the new core.
…penff toolkit and forcefields. The simtk (package managing the physical magnitudes) is migrated to the newest version, used in the new versions of the toolkits.
…newer versiond of openff
…sing NAGL (Neural AM1-BCC Graph Learning)
Update devel branch
Fix rotamer branch splitting bug
Migration python3 12
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