Open jolespin opened 3 months ago
The rxn_smiles here: https://github.com/rxn4chemistry/biocatalysis-model/blob/main/data/ecreact-1.0.csv
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NCCC=O.O|1.2.1.8>>NCCC(=O)O
This splits into the following components of the reaction:
substrate="NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NCCC=O.O" ec="1.2.1.8" product="NCCC(=O)O"
The source for this is brenda_reaction_smiles
brenda_reaction_smiles
Would it be possible to provide mapping files that have the original compound identifier from the source database?
The rxn_smiles here: https://github.com/rxn4chemistry/biocatalysis-model/blob/main/data/ecreact-1.0.csv
This splits into the following components of the reaction:
The source for this is
brenda_reaction_smiles
Would it be possible to provide mapping files that have the original compound identifier from the source database?