A jupyter notebook which walks you through injecting a new residue into the CCD cache and then using that new residue as a modification in a boltz yaml file. All you need for the input is a smiles string representing the molecule attached to an amino acid.
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Allows using Boltz to predict the structure of arbitrary covalent modifications / Non-Canonical Amino Acids. Covalent bonds are enforced. Also walks you through injecting a new residue into the CCD.
benf549/boltz-generalized-covalent-modification
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Allows using Boltz to predict the structure of arbitrary covalent modifications / Non-Canonical Amino Acids. Covalent bonds are enforced. Also walks you through injecting a new residue into the CCD.
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