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1. molecular_rectifier molecular_rectifier Public

   Forked from matteoferla/molecular_rectifier

   Given an RDKit molecule that does not sanitise, correct it until it does

   Python

2. parameter_balancing parameter_balancing Public

   Forked from tlubitz/parameter_balancing

   Software tool for metabolic modelling in Systems Biology

   Python

3. pyrms pyrms Public

   Forked from ReactionMechanismGenerator/pyrms

   Python wrapper for the ReactionMechanismSimulator

   Python

4. rdkit_to_params rdkit_to_params Public

   Forked from matteoferla/rdkit_to_params

   Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file

   Python

5. smiles2actions smiles2actions Public

   Forked from rxn4chemistry/smiles2actions

   Action sequence prediction for arbitrary chemical equations

   Python

6. AutoFragmentModeling AutoFragmentModeling Public

   Forked from ReactionMechanismGenerator/AutoFragmentModeling

   An Automatic Fragment-based Modeling Tool for Large Chemical System

   Jupyter Notebook