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epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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search substructure in complicated molecule failed #62

Closed pumaatlarge closed 8 years ago

pumaatlarge commented 8 years ago

I am making a web app which using Indigo for substructure matching. It works well for small molecules. But when complicated macromolecule such as cyclosporinA(MW =1200 around) presented , there is an innerexception happenend, it said " "molfile loader: direction of bond #74 makes no sense". Is there a limit for indigo on macromolecule?

IuriiPuzanov commented 8 years ago

There is no such limit. It looks like there is some issue with stereo information in the structure. So there are two options: fix wrong stereo information or use corresponding Indigo option for ignoring possible stereo errors in the input structures - "ignore-stereochemistry-errors". If doesn't help attach the problem structure, please.

pumaatlarge commented 8 years ago

You are right, there is a stereo center has wrong drawing. The search function works after ignoring the error. Thanks a lot!