Dear rdkiters,
I am trying to repair the brew formula.
Currently, I get this when I try to compile Release_2020_03_4:
$ cd build
$ cmake -DPYTHON_EXECUTABLE=/usr/local/bin/python-3.7
-DRDK_INSTALL_INTREE=OFF -DRDK_BUILD_INCHI_SUPPORT=ON
-DRDK_BUILD_AVALON_SUPPORT=ON
Thank you, Sereina.
I understand importance of addition of hydrogens to get a reasonable 3D
coordinates. But the situation may be not that simple.
1. Addition of hydrogen is only required for custom coordinates supplied
from an external file. If coordinates of a template is generated with
Makes sense :)
> On Jul 7, 2020, at 12:35 PM, Sereina Riniker
> wrote:
>
> Dear Pavel and Sunhwan,
>
> Please note that hydrogens should always be added for the embedding algorithm
> to work properly (i.e. it’s not a walk around but what should be done).
> See also Section “Working with 3D
Dear Pavel and Sunhwan,
Please note that hydrogens should always be added for the embedding algorithm
to work properly (i.e. it’s not a walk around but what should be done).
See also Section “Working with 3D Molecules” in
https://www.rdkit.org/docs/GettingStartedInPython.html
Best regards,
Hi all,
I have an issue with ConstrainedEmbed and I cannot figure out what
exactly causes this.
I have a molecule C[C@@H]1C1=O with 3D coordinates in 1.mol file
(attached). And I want to generate coordinates for another structure
with this core -
C[C@@H]1CC[C@H](O)CC1=O.
This is
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