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Support for local forcefield files #65

Merged
merged 4 commits into from
Jun 28, 2024
Merged

Support for local forcefield files #65

merged 4 commits into from
Jun 28, 2024

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paulsaxe
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  • Added support for local forcefields files which can either be used directly or included by existing files.
  • Added URI handler to support local files
  • Added support for BibTex references in forcefield files, and automatically adding citations to the Reference Handler.
  • Add 'fragments' section to forcefields for atom-typing via a fragment or entire
    molecule. This supports using LigParGen for OPLS-AA forcefields.

paulsaxe added 2 commits June 27, 2024 10:01
   * Added support for local forcefields files which can either be used directly
     or included by existing files.
   * Added URI handler to support local files
   * Added support for BibTex references in forcefield files, and automatically adding
     citations to the Reference Handler.
   * Add 'fragments' section to forcefields for atom-typing via a fragment or entire
     molecule. This supports using LigParGen for OPLS-AA forcefields.
   * Added support for local forcefields files which can either be used directly
     or included by existing files.
   * Added URI handler to support local files
   * Added support for BibTex references in forcefield files, and automatically adding
     citations to the Reference Handler.
   * Add 'fragments' section to forcefields for atom-typing via a fragment or entire
     molecule. This supports using LigParGen for OPLS-AA forcefields.
@paulsaxe paulsaxe added the enhancement New feature or request label Jun 27, 2024
@paulsaxe paulsaxe requested a review from seamm June 27, 2024 14:02
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@seamm seamm left a comment

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LGTM

@seamm seamm merged commit 2e71585 into main Jun 28, 2024
6 of 8 checks passed
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2 participants