Add missing acceptors and make distance relative (non-covalent) #966
Conversation
|
Here are the build results |
|
It looks like your git signoff on this machine isn't set correctly? |
|
Otherwise it looks good. |
|
Here are the build results |
aerkiaga
force-pushed
the
add-missing-acceptors
branch
from
92e3d42 to
ee6faa0
Compare
|
Here are the build results |
aerkiaga
force-pushed
the
add-missing-acceptors
branch
from
ee6faa0 to
5e0d532
Compare
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
aerkiaga
force-pushed
the
add-missing-acceptors
branch
from
5e0d532 to
f6959a4
Compare
|
Yes, it might be useful to have the threshold be dependent on VdW radii, esp. for chalcogens. |
|
You mean, radius + configured value? I can add it here. |
|
Here are the build results |
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
aerkiaga
changed the title
|
Here are the build results |
|
Here are the build results |
|
Here are the build results |
Just a small PR to add S, Se, Te as acceptors for chalcogen bonds. Proper support also probably requires setting different maximum distance and angle tolerance from that of hydrogen bonds, but that'll go in a separate PR along with the GUI code.
Signed-off-by: Aritz Erkiaga aerkiaga3@gmail.com
Developer Certificate of Origin
Version 1.1
Copyright (C) 2004, 2006 The Linux Foundation and its contributors.
1 Letterman Drive
Suite D4700
San Francisco, CA, 94129
Everyone is permitted to copy and distribute verbatim copies of this
license document, but changing it is not allowed.
Developer's Certificate of Origin 1.1
By making a contribution to this project, I certify that:
(a) The contribution was created in whole or in part by me and I
have the right to submit it under the open source license
indicated in the file; or
(b) The contribution is based upon previous work that, to the best
of my knowledge, is covered under an appropriate open source
license and I have the right under that license to submit that
work with modifications, whether created in whole or in part
by me, under the same open source license (unless I am
permitted to submit under a different license), as indicated
in the file; or
(c) The contribution was provided directly to me by some other
person who certified (a), (b) or (c) and I have not modified
it.
(d) I understand and agree that this project and the contribution
are public and that a record of the contribution (including all
personal information I submit with it, including my sign-off) is
maintained indefinitely and may be redistributed consistent with
this project or the open source license(s) involved.