Dear all,
I need to calculate electrostatic potential (ESP) derived atomic charges. I
did geometry optimization with MMFF94s force field. Is it also important to
do rotor search in order to minimize the molecule?
Another question that I have is if rotor search should be done before or
after
Hi,
I'm trying to generate some fingerprints for some drug molecules and
everytime I try to run the commands listed on your wiki/tutorial site it
just tells me it cant open the file?
Please can you advise, the version I've got is 2.2.3 is the command
different for this version?
Thanks,
Kayleigh
On Sat, Feb 15, 2014 at 02:22:27AM -0800, anna wrote:
Dear all,
I need to calculate electrostatic potential (ESP) derived atomic charges. I
did geometry optimization with MMFF94s force field. Is it also important to
do rotor search in order to minimize the molecule?
Usually an ensamble of
This is actually a pretty bad thing. But it may not be that easy to fix, and
would result in a major change to the SMILES that OpenBabel produces (very
unfortunate, as it requires large databases to be completely
re-canonicalized).
As far as I can tell, the code is still there.. As far as
Hi,
I found the examples in the bug report. The code in canon.h handles
disconnected fragments correctly. However, in smilesformat.cpp the symmetry
classes are computed for the molecule as a whole. This is not what the
canonical coding algorithm expects and the resulting smiles may be
different
