This may not look like much, but compare to this next screenshot:
Obviously this is a fairly unlikely molecule, but (if you believe me :), the new ring has caused the program to re-predict a spectrum (using NMRShiftDb). The point of this was to teach me more about the connection between molecules and spectra.
1 comments:
As said on IRC: excellent!
This is what the CDK is all about: it's a Development Kit, with building blocks to make quick mashups like this!
Great work!
Post a Comment