I have eventually committed formats that use the NIH Resolver via the
web to read trivial and systematic names and InChIKeys, and to write
IUPAC names. See the previous discussion:
http://forums.openbabel.org/Converting-from-compound-names-in-OpenBabel-td4170258.html
. I have tried to incorporate the suggestions of Noel and Geoff.
Files can now also be loaded directly from the web for any format using
a http://... URL in place of an input filename.
On Windows, CMake will build the required files only if -DUSE_WEB is
specified. I do not know what is required for other operating systems
and would appreciate if someone who does could add what is necessary.
HappyHttp is supposedly cross-platform, although I guess it would not
have been first choice for most operating systems.
Chris
Some examples
obabel -iweb example.nam -osmi
echo vancomycin | obabel -iweb -O out.png
obabel -:O=C1NCC(=O)NC1 -oweb
obabel
http://showme.physics.drexel.edu/usefulchem/Software/MoleculeBlogInfo/usefulchem-molecules/usefulchem-molecules.feed.smi
-O out.svg -s O=C1NCC(=O)NC1 green showall -xh !L5 -l42
#Names in NIH
Atorvastatin
Candesartan
#Systematic name
acetylsalicylic acid Aspirin
#InChIKey
VHYCDWMUTMEGQY-UHFFFAOYSA-N Bisoprolol
#Name in Chem-Spider
rapamycin
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