User 2ca05a7f4e
11-09-2013 11:22:46
Despite an older thread on CAS # conversion (batch wise), I can't get it to work, neither with IJC 6.0.4, nor in the command line tool.
in IJC I only get the numbers imported. In the terminal I get either a "invalid header block" if no header, or "unknown token" (CAS in the header).
Suggestions?
ChemAxon e7b9408ca1
12-09-2013 10:08:09
Could you please post a screenshot showing of both IJC and command-line showing the issue?
User 2ca05a7f4e
18-09-2013 08:12:37
Thought I post (a slightly modified) answer we had as email exchange to (partially) solve this:
"...... There is an issue with the automatic format recognition, which wrongly detects a MOL format input. I reported this issue. I suspect this is causing the issue in IJC if it is relying on automatic format detection.
Until this is fixed, you can work around this issue by specifying the "name" format on the command line:
molconvert -g smiles:n casnumbers.txt'{name}' -o casnumbers.smi
Most (97%) of them are converted to structures. A few are not, roughly half because they are not present in the public data for CAS numbers, and half because they are not valid CAS numbers (no dashes).
I hope this helps!
Daniel"