I've noticed that some reactant catalog data is not stereochemistry specific. A more strict check on making sure that the chirality of all queried reactants is correct should be done.
Example of the problem for an epoxide + amine coupling:
Epoxide:
Amine:
Product:
But the reactants in the epoxide metadata look like this:
{'catalogName': 'enamine_bb', 'catalogId': 'EN300-44840', 'smiles': 'c1cc2c(cc1C1CO1)OCO2', 'link': 'https://www.enaminestore.com/catalog/EN300-44840', 'purchaseInfo': {'isBuildingBlock': True, 'isScreening': False, 'bbLeadTimeWeeks': 1.0, 'bbPriceRange': '< $100 / g'}}, {'catalogName': 'enamine_made', 'catalogId': 'BBV-49121744', 'smiles': 'c1cc2c(cc1[C@H]1CO1)OCO2', 'purchaseInfo': {'isBuildingBlock': True, 'isScreening': False, 'bbLeadTimeWeeks': 6.0, 'bbPriceRange': '$500-1k / g'}}
Clearly the first reactant and its catalog info should be removed since it does not define chirality information.
I've noticed that some reactant catalog data is not stereochemistry specific. A more strict check on making sure that the chirality of all queried reactants is correct should be done.
Example of the problem for an epoxide + amine coupling: Epoxide:
Amine:
Product:
But the reactants in the epoxide metadata look like this: {'catalogName': 'enamine_bb', 'catalogId': 'EN300-44840', 'smiles': 'c1cc2c(cc1C1CO1)OCO2', 'link': 'https://www.enaminestore.com/catalog/EN300-44840', 'purchaseInfo': {'isBuildingBlock': True, 'isScreening': False, 'bbLeadTimeWeeks': 1.0, 'bbPriceRange': '< $100 / g'}}, {'catalogName': 'enamine_made', 'catalogId': 'BBV-49121744', 'smiles': 'c1cc2c(cc1[C@H]1CO1)OCO2', 'purchaseInfo': {'isBuildingBlock': True, 'isScreening': False, 'bbLeadTimeWeeks': 6.0, 'bbPriceRange': '$500-1k / g'}}
Clearly the first reactant and its catalog info should be removed since it does not define chirality information.