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molecular-fragments

Here are 2 public repositories matching this topic...

UnixJunkie / FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments

smiles cadd molecular-generation distribution-matching molecular-fragments deepsmiles

Updated Oct 31, 2024
OCaml

yangwangmadrid / mbfo

A program for Maximum Bonding Fragment Orbital (MBFO) analysis

chemistry interaction bonds chemical-bonding orbitals bonding dft-calculations molecular-fragments

Updated Jun 18, 2023

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