OEFragBuilderMode¶
This namespace contains constants that are used with
OEFragBuilderOptions to control the
defaults to be set for fragment building options. Different set of default options
prepares the frag builder to generate structures that are suitable for different
usage.
Default
Same as OEFragBuilderMode::Fast.
Dense
Options suitable for building fragments for molecule building with the
OEMolBuilder in the OEOmegaSampling::Dense
mode.
Option |
Non-Ring |
Ring |
Macrocycle |
15.0 |
15.0 |
25.0 |
|
40 |
1024 |
2000 |
|
1 |
1024 |
1024 |
|
0.05 |
0.05 |
0.1 |
|
3600 |
3600 |
1800 |
|
X |
100 |
X |
Fast
Options suitable for fast, on-the-fly building of fragments during molecule building with the OEMolBuilder.
Option |
Non-Ring |
Ring |
Macrocycle |
8.0 |
8.0 |
25.0 |
|
40 |
1024 |
2000 |
|
1 |
1024 |
1024 |
|
0.1 |
0.1 |
0.1 |
|
400 |
400 |
1800 |
|
X |
2 |
X |
Strict
Options suitable for rigorous fragment structure generation, suitable for building fragment library with the OEMakeFragLib.
Option |
Non-Ring |
Ring |
Macrocycle |
4.0 |
4.0 |
25.0 |
|
40 |
50000 |
2000 |
|
1 |
1024 |
1024 |
|
0.1 |
0.1 |
0.1 |
|
400 |
400 |
1800 |
|
X |
20 |
X |