Repositories list

• molextract

  Public
  Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

  pythonparsingcomputational-chemistry+ 2parsing-librarycomputational-chemistry-logfiles

  Python

  •

  GNU General Public License v2.0

  •1•8•6•0•Updated Jun 12, 2023Jun 12, 2023

• pdbxyz-xyzpdb

  Public
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.

  Python

  •5•0•0•0•Updated May 25, 2023May 25, 2023

• DM-AS-Chooser

  Public
  Python

  •0•1•0•0•Updated Apr 7, 2023Apr 7, 2023

• molUP

  Public
  molUP is a VMD extension that provides a simple manner for loading and saving Gaussian files, and analyze related results.

  Tcl

  •

  MIT License

  •4•1•0•0•Updated Jan 26, 2023Jan 26, 2023