On 15/08/2024 17:14, Petr Pachl wrote:
[And now this part]
Also two off topic questions regarding coot-1 and coot. I tried to
transfer some of my keybindings and settings to coot-1 "language".
The language is Python (well, one of them is).
Unfortunately, there is not a good web resource for
On 16/08/2024 09:06, Andrea Smith wrote:
Dear Paul,
Dear Andrea,
my molecule can't be too big for libcheck as I used libcheck
successfully for molecules of exactly the same size before.
I said "too big" - what libcheck actually says is that your molecule is
too _complex_ (particularly in
Dear Paul,
my molecule can't be too big for libcheck as I used libcheck successfully for
molecules of exactly the same size before. Now, only one atom is different, but
this atom is a heavy metal and therefore Acedrg won't work (also any program I
tried to use with SMILES code just gives nons
On 8/15/24 17:14, Petr Pachl wrote:
Hi Paul,
so there is not way how to generate cif file when we have precise
ideal structure (given from quantum chemistry calculations)?
[This part first]
That's right (if by that you mean that you (only) have coordinates and
elements) - not in the CCP4 Ec
Hi Paul,
so there is not way how to generate cif file when we have precise
ideal structure (given from quantum chemistry calculations)?
Also two off topic questions regarding coot-1 and coot. I tried to
transfer some of my keybindings and settings to coot-1 "language".
However as I understand not
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
Dear all,
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.
Can someone tell me what am I doing wrong?
I
Hi,
I just upgraded to the newest CCP4 version 6.3 and noticed that libcheck
which coot uses to produce restraints from a SMILES string produces garbled
coordinates in ccp4 version 6.3 , but the same SMILES string works just
fine with CCP4 version 6.2.
I tried to get it to fail on public molecule
Dear members.
I want to download a LIBCHECK for Mac, but I couldn't find it in the internet!
Does anybody know where to download it?
Thank you very much!
Mecy Shi
Institute of Biochemistry and Cell Biology,
Shanghai Institutes for Biological Sciences,
Chinese Academy of Sciences,
320 Yue-y
--
> Date: Wed, 3 Jun 2009 16:40:31 -0400
> From: sangeetha...@gmail.com
> Subject: [ccp4bb] libcheck merge monomer library
> To: CCP4BB@JISCMAIL.AC.UK
>
>
> Hello all:
>
> I am trying to merge library files for 2 molecules using libcheck dialogue.
> But it only writes out
Hello all:
I am trying to merge library files for 2 molecules using libcheck dialogue.
But it only writes out the first library file that I read in.
FILE_L 1.cif
FILE_L2 2.cif
It writes out a file called libcheck.lib which contains only lines from
1.cif.
What am I doing wrong? Is there somethin
Hi,
did you compile ccp4 yourself? I remember this "not enough memory" message
from when I used an immature fortran compiler (gfortran < 4.1).
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Wed, 20 Aug 2008, Alex Theodossis wrot
I'm trying to run the CCP4i 6.0.2 implementation of libcheck on an intel Mac
running 10.5.4, but not able to list monomers. The error message prompts me to
look at the file 215_4.tmp, which ends with:
--
--- LIBRARY OF MONOMERS ---
_lib_name mon_lib
_
Whats in the cif file?
Is it a set of coordinates or a library description?
Eleanor
Mark A Saper wrote:
I'm new to using LIBCHECK. I'm trying to make an appropriate library
for the MSO ligand. I have a .cif file that I downloaded from
Gerard's site. When running LIBCHECK, if I use MON MSO and
I'm new to using LIBCHECK. I'm trying to make an appropriate library
for the MSO ligand. I have a .cif file that I downloaded from
Gerard's site. When running LIBCHECK, if I use MON MSO and FILE_CIF
then the error is " ERROR: reading title of input file". If I don't
use the MON record, t
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