On 8/15/24 09:01, Andrea Smith wrote:
--
Dear all,
Dear Andrea,
I successfully used libcheck to generate libraries for my ligands a
couple of months ago. Now I wanted to use it again and it is giving me
an error. Moreover, even though I select COOR Y and LCOOR N, libcheck
uses COOR N and LCOOR Y.
That is chemistry-perception mode, it seems to me (it's been a while
since I've used it).
Can someone tell me what am I doing wrong?
You are doing nothing wrong. You have a big molecule.
I attach a prinscreen from my terminal window. I am using Linux
Ubuntu, Libcheck vers 5.2.02 (which I used successfully previously).
Fascinating. Libcheck is telling you to edit the Fortran code and
recompile it. But who's up for that?
The alternative is to use Acedrg.
However, the current version of Acedrg doesn't do chemistry perception -
so you will have to draw the molecule out in 2D (or by some other means
determine the SMILES string).
Paul.
########################################################################
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list
hosted by www.jiscmail.ac.uk, terms & conditions are available at
https://www.jiscmail.ac.uk/policyandsecurity/
