stable
v1.7.0
|
Last change
on this file was 5fa1e86, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
|
Added BondifyAction.
- this allows to add non-hydrogen bonds and is complementary to saturate
bonds where hydrogens are added.
- we generate all possible candidate sets taken from non-hydrogen atoms in
vicinity with hydrogens and pick one at random.
- DOCU: added to userguide.
- TEST: added regression test case.
|
-
Property mode
set to
100644
|
|
File size:
159 bytes
|
| Rev | Line | |
|---|
| [5fa1e86] | 1 | # ATOMDATA Id type x=3 neighbors=4
|
|---|
| 2 | # Box 20 0 0 0 20 0 0 0 20
|
|---|
| 3 | 1 O 10. 10. 10. 2 0 0 0
|
|---|
| 4 | 2 O 10. 10. 11.2 1 0 0 0
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
