bobbypaton commited on
Commit ·
13f7190
1
Parent(s): bda4f8a
Update description with 50 atom limit and contact info
Browse files
templates/cascade/predict.html
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and Cl atoms. To use, enter a SMILES string below and press submit.
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Chemical shifts for individual conformers as well as the ensemble average will be predicted.
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You can view 3D depictions of all conformers and download predictions once the analysis is complete.
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We impose a size-limit of 50 heavy atoms on this webserver - users interested in larger structures should deploy the model offline or contact us directory (patonlab@colostate.edu)
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</p>
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<div class="form-group">
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minimisation. Each conformer is passed to a trained graph neural network that predicts
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the NMR chemical shift for each atom. The reported shifts are Boltzmann-weighted averages
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over the conformer ensemble.
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</p>
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</div>
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<div class="col-md-6">
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and Cl atoms. To use, enter a SMILES string below and press submit.
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Chemical shifts for individual conformers as well as the ensemble average will be predicted.
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You can view 3D depictions of all conformers and download predictions once the analysis is complete.
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</p>
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<div class="form-group">
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minimisation. Each conformer is passed to a trained graph neural network that predicts
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the NMR chemical shift for each atom. The reported shifts are Boltzmann-weighted averages
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over the conformer ensemble.
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</br>
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We impose a size-limit of 50 heavy atoms on this webserver - users interested in larger structures should deploy the model offline or contact us directory (patonlab@colostate.edu)
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</p>
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</div>
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<div class="col-md-6">
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