stable
v1.7.0
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Last change
on this file was 5fa1e86, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
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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.
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-
Property mode
set to
100644
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File size:
184 bytes
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| Line | |
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| 1 | # ATOMDATA Id type x=3 neighbors=4
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | 1 H 10. 10. 10.7 2 0 0 0
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| 4 | 2 O 10. 10. 10. 1 0 0 0
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| 5 | 3 O 10. 10. 11.2 0 0 0 0
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