Theoretical and Computational Chemistry group at IQAC

Popular repositories Loading

1. NEMAT NEMAT Public

   Non-Equilibrium Membrane Alchemical Transformations

   Python 11 4

2. predictorVerse predictorVerse Public

   Bunch of scripts to generate automatically protein-ligand pair inputs for different structure prediction programs.

   Python 6

3. Scope Scope Public

   Python 1 1

4. Scope_Tutorials Scope_Tutorials Public

   Jupyter Notebook

5. pyqirs pyqirs Public

   pyqirs - Package and Command Line Interface (CLI) to extract Quantum-Informed Representations (QIRs) for Machine Learning in Chemistry

   Python

6. pyqirs-tutorials pyqirs-tutorials Public

   Tutorials for: piqirs - Package and Command Line Interface (CLI) to extract Quantum-Informed Representations (QIRs) for Machine Learning in Chemistry

   Jupyter Notebook