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1. HSR HSR Public

   A generalised moment-based molecular similarity framework

   Python 1

2. denoptim-project/DENOPTIM denoptim-project/DENOPTIM Public

   DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

   Java 37 10

3. MolScore MolScore Public

   Forked from MorganCThomas/MolScore

   An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

   Python

4. Inorganic_SMILES_grammar Inorganic_SMILES_grammar Public

   Context-Free Grammar to perfor encoding, decoding and evolutionary optimization on inorganic and organometallic SMILES

   Python

5. Crystal-Configuration-Generator Crystal-Configuration-Generator Public

   A repository collecting scripts to search and visualize all possible configurations of particular perovskite crystals at different Br/I ratio

   Python

6. Collatz4Dad Collatz4Dad Public

   A repository collecting scripts to analyze and visualize Collatz conjecture's (3n+1) sequences of numbers

   Python