Re: [Open Babel] InChiKEY to SMILE

2018-01-24 Thread Neumann, Steffen
Hi, a second conversion service is Chemical Translation Service https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2951090/ http://cts.fiehnlab.ucdavis.edu/ Yours, Steffen On Fri, 2017-09-08 at 09:35 -0400, Igor Filippov wrote: > Ricardo, > > InChI key is a hash, it cannot be converted back to stru

Re: [Open Babel] InChiKEY to SMILE

2017-09-08 Thread Igor Filippov
Ricardo, InChI key is a hash, it cannot be converted back to structure. The only thing possible is a database lookup. There are some available online - https://cactus.nci.nih.gov/chemical/structure Igor On Tue, Sep 5, 2017 at 6:46 AM, RicardoMBorges via OpenBabel-discuss < openbabel-discuss@list