Re: [Open Babel] How to convert inchikey to other formats?

2020-03-23 Thread Peng Yu
> There are several 'resolvers' out there for InChi Keys. > https://cactus.nci.nih.gov/blog/?tag=inchikey-resolver > http://chembl.blogspot.com/2016/03/this-python-inchi-key-resolver-will.html > > As noted, these will only work for molecules in PubChem (the NIH resolver) > and UniChem (the Chembl

Re: [Open Babel] How to convert inchikey to other formats?

2020-03-23 Thread Geoffrey Hutchison
> PS: there is an unpractical way though: compute the inchikey of all possible >molecules, until you hit the key that you were looking for. There are several 'resolvers' out there for InChi Keys. https://cactus.nci.nih.gov/blog/?tag=inchikey-resolver