Hi!
I have a problem understanding the behaviour of hydrogen bond donor
detection in OpenBabel / Pybel and would appreciate your help.
In my example, I have a fucose molecule, given by the SMILES string C[C@
@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
and want to detect all H-bond donors.
Using the
We're not responsible for Autodock - you might want to contact them.
As far as small molecules getting large total charges, that's a bug - can you
give us an example and file it at:
https://github.com/openbabel/openbabel/issues
Thanks and best regards,
-Geoff
> On Jun 14, 2018, at 8:44 AM, Mich
(Please cc the list)
I've just tested this on Linux, and it compiles fine with system mono
(4.6.2) on Centos 7.1 with the original CMakeLists.txt. However the mono
compiler is called "mcs" on Linux, not "mono". You should search for
something similar on MacOS and specify that as the CSHARP_EXECUTA
It seems this bug came back a few times in the past:
https://sourceforge.net/p/openbabel/bugs/710/
S
On 06/19/2018 09:09 AM, Geoffrey Hutchison wrote:
We're not responsible for Autodock - you might want to contact them.
As far as small molecules getting large total charges, that's a bug - c
