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1. autodE autodE Public

   automated reaction profile generation

   Python 209 73

2. molfunc molfunc Public

   fast functionalisation of molecules

   C++ 39 9

3. cgbind cgbind Public

   metallocage construction and binding affinity calculations

   Python 16 4

4. resources resources Public

   References, presentations and other resources

   Python 15 15

5. mlp-train mlp-train Public

   MLP training for molecular systems

   Python 61 23