GLYCAM-Web / gmml

Glycam Molecular Modeling Library
GNU Lesser General Public License v3.0
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Carbbuilder hangs on very large carbohydrate structures. #121

Open gitoliver opened 2 years ago

gitoliver commented 2 years ago

The carb builder will get to the clash resolution part and hang on structures like below. Perhaps a permutation bomb for the wiggler? Either need to make it smarter, or switch to beads/ a different algo when the number of residues gets large. Building DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4[DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-4DGlcpa1-6]DGlcpa1-4DGlcpa1-OH