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                                            jseco

The results ligand is different from SMILES I have entered

I had a very similar problem. Using canonical SMILES worked, but the most effective solution, is to turn off in schema.py the Sanitize option to False, to avoid rdkit to...

The format to specify Zn ion in ligand.fasta file?

You don't have to specify anything from the fasta file, you only need to change SEQVENCE from the following .yaml file to include in the CCD section the presence of...