Dong Lab

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1. molextract molextract Public

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

   Python 12 2

2. LNKD LNKD Public

   Resource efficient algorithm for predicting polymer crosslinking

   Python 2

3. molUP molUP Public

   Forked from BioSIM-Research-Group/molUP

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

   Tcl 1

4. DM-AS-Chooser DM-AS-Chooser Public

   Automatically selects an active space for multireference methods

   Python 1

5. pdbxyz-xyzpdb pdbxyz-xyzpdb Public

   Forked from emleddin/pdbxyz-xyzpdb

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

   Python

6. SymmetryAdaptedXBK SymmetryAdaptedXBK Public

   Symmetry-Adapted XBK Method for Electronic Structure Theory on Quantum Annealers

   Jupyter Notebook