Pinned

1. GoodVibes GoodVibes Public

   Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

   Python 124 49

2. CASCADE CASCADE Public

   CAlculation of NMR using Deep LEarning

   JavaScript 51 12

3. pyQRC pyQRC Public

   Quick Reaction Coordinate using Python

   Python 30 16

4. DBSTEP DBSTEP Public

   DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

   Python 44 9

5. Kinisot Kinisot Public

   Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

   Python 19 4

6. aqme aqme Public

   Forked from jvalegre/aqme

   Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files star…

   Python 6