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
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
No one an idea what is going wrong?
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Hello,
i try to execute this command on my joined.sdf File:
babel joined.sdf babelout.sdf -s"CNNNCNCNC" -at0.8
but this won't work. Every time i get only 1 molecule in my output but this
can't be.
I create the joined.sdf as follows: cat *.sdf > joined.txt and then mv
joined.txt joined.sdf
Ha
