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conformer-search

Here are 3 public repositories matching this topic...

mcsorkun / Conformer-Search

A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.

cheminformatics rdkit uff force-field-optimization conformer-search

Updated May 29, 2020
Python

lols

gxm11 / lols

Low-energy Latent Space Search Workflow.

machine-learning molecule global-optimization-algorithms variational-autoencoder conformer-search

Updated Jun 27, 2022
Python

benedictsaunders / polyHTS2

polymer chemistry computational-chemistry sqlite3 chemoinformatics high-throughput-screening xtb conformer-search

Updated May 24, 2021
Python

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