> Very cool! :-) I'd be for having this in Open Babel. In fact, I think
> you should also consider it as an output format.
Indeed, this would be a nice test of "roundtripping" names. :-)
> Regarding the specifics, I'm just wondering whether the format should
> be renamed to include the word "web"
Hello,
1
OpenBabel1208222D
31 30 0 0 0 0 0 0 0 0999 V2000
2.86600.75000. O 0 0 0 0 0
2.8660 -2.25000. O 0 0 0 0 0
2. -0.75000. O 0 0 0 0 0
3.73202.25000. O 0 0 0 0 0
5.46410.25000.000
>You haven't said what you wanted the fingerprints for. They are a way of
>recording the constituent parts of a molecule, and are
>less relevant for small molecules like those you mentioned. If you are
>looking for a unique identifier for the molecule InChI, InChiKey or
>canonical SMILES might
Dear Jochen,
the CTFile formats specification can be obtained here
http://accelrys.com/products/informatics/cheminformatics/ctfile-formats/no-fee.php
for free.
You may check your SDFile/Molfiles against the spec. The V2000 format uses
fixed field/line sizes, so it is extremely picky when it co
Hey,
i have testet it again:
babel join.sdf joinout.sdf -s"CN"
==
*** Open Babel Warning in ReadMolecule
WARNING: Problems reading a MDL file
Cannot read atom and bond count
Expected standard 6 character atom and bond count
3396 molecules converted
1 warnings 54338
